68630-75-1 (Free base) , CAS No.42615

CAS: 42615 Cat. No.: F949560 Molecular Weight: 1239.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
• IUPAC Name: N-[1-[[1-[[1-[[1-[[1-[[1-[[5-(diaminomethylideneamino)-1-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• InChIKey: CUWODFFVMXJOKD-UHFFFAOYSA-N
• INCHI: 1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)
• Molecular Weight: 1239.400

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: Tyrosine and derivatives Phenylalanine and derivatives Histidine and derivatives Leucine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Tryptamines and derivatives Serine and derivatives Alpha amino acid amides 3-alkylindoles Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Pyrrolidine-2-ones N-acyl amines Imidazoles Heteroaromatic compounds Tertiary carboxylic acid amides Lactams Guanidines Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Dialkyl ethers Carboximidamides Azacyclic compounds Primary alcohols Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Histidine or derivatives - Leucine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - Serine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - Indole or derivatives - Indole - Pyrrolidine-2-carboxamide - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - N-acyl-amine - Fatty amide - Benzenoid - Monocyclic benzene moiety - Substituted pyrrole - 2-pyrrolidone - Fatty acyl - Pyrrolidone - Azole - Heteroaromatic compound - Imidazole - Tertiary carboxylic acid amide - Pyrrole - Pyrrolidine - Secondary carboxylic acid amide - Carboxamide group - Guanidine - Lactam - Carboximidamide - Dialkyl ether - Ether - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Primary alcohol - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Alcohol - Aromatic heteropolycyclic 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: 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

• Molecular Weight: 1239.400 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 33
• Exact Mass: 1238.66 Da
• Monoisotopic Mass: 1238.66 Da
• Topological Polar Surface Area: 441.000 Ų
• Heavy Atom Count: 89
• Formal Charge: 0
• Complexity: 2450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 9
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1