Mc-Val-Cit-PABC-PNP - ≥97% , CAS No.159857-81-5

CAS: 159857-81-5 Cat. No.: M404734 Molecular Weight: 737.77

GRADE & PURITY ≥97%

Synonyms

MC-Val-Cit-PAB-PNP | MFCD22200431 | BP-23292 | HY-20336 | 4-((S)-2-((S)-2-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl 4-nitrophenyl carbonate | MC-VC-PAB-PNP | L-Ornithinamide, N-[6-(2,5-dihydro-2,5-di

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Mc-Val-Cit-PABC-PNP is a cathepsin cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs).

Specifications

Synonyms

MC-Val-Cit-PAB-PNP | MFCD22200431 | BP-23292 | HY-20336 | 4-((S)-2-((S)-2-(6-(2, 5-dioxo-2, 5-dihydro-1H-pyrrol-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl 4-nitrophenyl carbonate | MC-VC-PAB-PNP | L-Ornithinamide, N-[6-(2, 5-dihydro-2, 5-di

Specifications & Purity

≥97%

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.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528765604
• Canonical Smiles: CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCCCCN3C(=O)C=CC3=O
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• InChIKey: HYSPJPGXSALJRR-DHIFEGFHSA-N
• INCHI: 1S/C35H43N7O11/c1-22(2)31(40-28(43)8-4-3-5-20-41-29(44)17-18-30(41)45)33(47)39-27(7-6-19-37-34(36)48)32(46)38-24-11-9-23(10-12-24)21-52-35(49)53-26-15-13-25(14-16-26)42(50)51/h9-18,22,27,31H,3-8,19-21H2,1-2H3,(H,38,46)(H,39,47)(H,40,43)(H3,36,37,48)/t27-,31-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCCCCN3C(=O)C=CC3=O
• Molecular Weight: 737.77
• Reaxy-Rn: 39669220
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39669220&ln=

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Benzyloxycarbonyls Anilides Nitrobenzenes Phenoxy compounds N-arylamides Nitroaromatic compounds Maleimides Carbonic acid diesters N-acyl amines N-substituted carboxylic acid imides Pyrrolines Dicarboximides Secondary carboxylic acid amides Ureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic salts Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Nitrobenzene - Anilide - Phenoxy compound - Nitroaromatic compound - N-arylamide - Maleimide - Monocyclic benzene moiety - Carbonic acid diester - Fatty amide - N-acyl-amine - Carboxylic acid imide, n-substituted - Fatty acyl - Benzenoid - Pyrroline - Carboxylic acid imide - Dicarboximide - Organic nitro compound - Urea - Secondary carboxylic acid amide - Carbonic acid derivative - C-nitro compound - Carboxamide group - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 171 °C(dec.)
• Molecular Weight: 737.800 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 21
• Exact Mass: 737.302 Da
• Monoisotopic Mass: 737.302 Da
• Topological Polar Surface Area: 261.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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