BV-6 - Moligand™,≥98% , Inhibitor of baculoviral IAP repeat containing 2;Inhibitor of X-linked inhibitor of apoptosis, CAS No.1001600-56-1, Inhibitor of baculoviral IAP repeat containing 2;Inhibitor of X-linked inhibitor of apoptosis

CAS: 1001600-56-1 Cat. No.: B608259 Formula: C₇₀H₉₆N₁₀O₈ Molecular Weight: 1205.57

GRADE & PURITY Moligand™, ≥98%

Synonyms

BV6 | (S,S,2S,2ʹS)-N,Nʹ-((2S,2ʹS)-(hexane-1,6-diylbis(azanediyl))bis(3-oxo-1,1-diphenylpropane-3,2-diyl))bis(1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)pyrrolidine-2-carboxamide)

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

BV6 is an antagonist of c-IAP1 and XIAP, members of the inhibitors of apoptosis (IAP) family.

Specifications

Synonyms

BV6 | (S,S,2S,2ʹS)-N,Nʹ-((2S,2ʹS)-(hexane-1,6-diylbis(azanediyl))bis(3-oxo-1,1-diphenylpropane-3,2-diyl))bis(1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)pyrrolidine-2-carboxamide)

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of baculoviral IAP repeat containing 2;Inhibitor of X-linked inhibitor of apoptosis

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)NC(C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCCCCCCNC(=O)C(C(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)C7CCCN7C(=O)C(C8CCCCC8)NC(=O)C(C)NC)NC

IUPAC Name

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[6-[[(2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

InChIKey

DPXJXGNXKOVBJV-YLOPQIBLSA-N

INCHI

1S/C70H96N10O8/c1-47(71-3)63(81)75-59(53-37-21-11-22-38-53)69(87)79-45-27-41-55(79)65(83)77-61(57(49-29-13-7-14-30-49)50-31-15-8-16-32-50)67(85)73-43-25-5-6-26-44-74-68(86)62(58(51-33-17-9-18-34-51)52-35-19-10-20-36-52)78-66(84)56-42-28-46-80(56)70(88)60(54-39-23-12-24-40-54)76-64(82)48(2)72-4/h7-10,13-20,29-36,47-48,53-62,71-72H,5-6,11-12,21-28,37-46H2,1-4H3,(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t47-,48-,55-,56-,59-,60-,61-,62-/m0/s1

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCCCCCCNC(=O)[C@H](C(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@H](C8CCCCC8)NC(=O)[C@H](C)NC)NC

Molecular Weight

1205.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Diphenylmethanes N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides Alanine and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides Fatty amides Tertiary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Proline or derivatives - Diphenylmethane - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Monocyclic benzene moiety - Fatty amide - Benzenoid - Fatty acyl - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: polyamide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

BIRC2 Tchem Baculoviral IAP repeat-containing protein 2 (0 Activities)

Discover Target: BIRC2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

XIAP Tchem E3 ubiquitin-protein ligase XIAP (1 Activities)

Discover Target: XIAP

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 1205.600 g/mol
• XLogP3: 9.500
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 29
• Exact Mass: 1204.74 Da
• Monoisotopic Mass: 1204.74 Da
• Topological Polar Surface Area: 239.000 Ų
• Heavy Atom Count: 88
• Formal Charge: 0
• Complexity: 2030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1