2-(2-aminoacetamido)-N-(1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl)butanediamide

• ChemBase ID: 103283
• Molecular Formular: C50H73N17O11S
• Molecular Mass: 1120.28692
• Monoisotopic Mass: 1119.53961724
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N)NC(=O)CN)C(C)C)C(=O)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1nc[nH]c1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)CN)CC(=O)N)Cc1nc[nH]c1)C)CC(C)C
• InChI: InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)
• InChIKey: RWBLWXCGQLZKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-N-(1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl)butanediamide
• IUPAC Traditional name: 2-(2-aminoacetamido)-N-(1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl)butanediamide
• Synonyms: Neuromedin C; GASTRIN RELEASING PEPTIDE Fragment 18-27

Database IDs

• PubChem SID: 162105829
• PubChem CID: 20832894

CALCULATED PROPERTIES

• Acid pKa: 11.492395
• H Acceptors: 14
• H Donor: 15
• LogD (pH = 5.5): -8.942435
• LogD (pH = 7.4): -5.790145
• Log P: -5.1171265
• Molar Refractivity: 286.3213 cm^3
• Polarizability: 112.75701 Å^3
• Polar Surface Area: 447.25 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02151179

H-Gly-Asn-His-Trp-Ala-Val-Gly-His-Leu-Met-HN2.

REFERENCES

• E. Roth et al., BBRC, 112: 528, (1983).