4-amino-4-[({[1-({1-[({[3-carbamoyl-1-({1-[({[3-carbamoyl-1-({[(1-{[1-({[({[2-(2-{[({1-[({[({1-[(3-carbamoyl-1-{[({1-[(1-{[1-({1-[({[({[(3-carbamoyl-1-carboxypropyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]-3-carboxypropyl}carbamoyl)-3-methylbutyl]carbamoyl}ethyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}propyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}pyrrolidin-1-yl)-2-oxoethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-3-methylbutyl]carbamoyl}-3-carboxypropyl)carbamoyl]methyl}carbamoyl)propyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl}carbamoyl)propyl]carbamoyl}methyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-carboxypropyl]carbamoyl}methyl)carbamoyl]butanoic acid

• ChemBase ID: 126302
• Molecular Formular: C112H179N35O46
• Molecular Mass: 2751.82656
• Monoisotopic Mass: 2750.27434342
• SMILES: CC(C)CC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)N
• Canonical SMILES: CC(CC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)O)CCC(=O)N)CCC(=O)O)CC(C)C)C)CC(C)C)CCC(=O)N)CC(C)C)C)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)N)CCC(=O)O)CC(=O)O)CCC(=O)N)CCC(=O)N)CCC(=O)O)C
• InChI: InChI=1S/C112H179N35O46/c1-51(2)32-66(144-104(184)63(21-29-92(170)171)137-85(161)46-127-99(179)59(16-23-72(114)148)134-87(163)49-131-111(191)95(55(9)10)146-106(186)62(18-25-74(116)150)135-86(162)47-129-103(183)70(36-94(174)175)145-105(185)64(22-30-93(172)173)136-84(160)45-124-98(178)58(113)15-27-90(166)167)102(182)126-41-80(156)119-38-77(153)122-50-89(165)147-31-13-14-71(147)110(190)130-44-81(157)132-56(11)96(176)123-39-78(154)121-43-83(159)140-68(34-53(5)6)108(188)141-60(17-24-73(115)149)100(180)128-48-88(164)139-67(33-52(3)4)107(187)133-57(12)97(177)143-69(35-54(7)8)109(189)142-61(20-28-91(168)169)101(181)125-40-79(155)118-37-76(152)120-42-82(158)138-65(112(192)193)19-26-75(117)151/h51-71,95H,13-50,113H2,1-12H3,(H2,114,148)(H2,115,149)(H2,116,150)(H2,117,151)(H,118,155)(H,119,156)(H,120,152)(H,121,154)(H,122,153)(H,123,176)(H,124,178)(H,125,181)(H,126,182)(H,127,179)(H,128,180)(H,129,183)(H,130,190)(H,131,191)(H,132,157)(H,133,187)(H,134,163)(H,135,162)(H,136,160)(H,137,161)(H,138,158)(H,139,164)(H,140,159)(H,141,188)(H,142,189)(H,143,177)(H,144,184)(H,145,185)(H,146,186)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,192,193)
• InChIKey: XTUNIGNWBZZIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-[({[1-({1-[({[3-carbamoyl-1-({1-[({[3-carbamoyl-1-({[(1-{[1-({[({[2-(2-{[({1-[({[({1-[(3-carbamoyl-1-{[({1-[(1-{[1-({1-[({[({[(3-carbamoyl-1-carboxypropyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]-3-carboxypropyl}carbamoyl)-3-methylbutyl]carbamoyl}ethyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}propyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}pyrrolidin-1-yl)-2-oxoethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-3-methylbutyl]carbamoyl}-3-carboxypropyl)carbamoyl]methyl}carbamoyl)propyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl}carbamoyl)propyl]carbamoyl}methyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-carboxypropyl]carbamoyl}methyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-amino-4-[({[1-({1-[({[3-carbamoyl-1-({1-[({[3-carbamoyl-1-({[(1-{[1-({[({[2-(2-{[({1-[({[({1-[(3-carbamoyl-1-{[({1-[(1-{[1-({1-[({[({[(3-carbamoyl-1-carboxypropyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]-3-carboxypropyl}carbamoyl)-3-methylbutyl]carbamoyl}ethyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}propyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}pyrrolidin-1-yl)-2-oxoethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-3-methylbutyl]carbamoyl}-3-carboxypropyl)carbamoyl]methyl}carbamoyl)propyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl}carbamoyl)propyl]carbamoyl}methyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-carboxypropyl]carbamoyl}methyl)carbamoyl]butanoic acid
• Synonyms: C-peptide

Database IDs

• CAS Number: 59112-80-0
• PubChem SID: 162220641
• PubChem CID: 71308167; 16132309
• Chemspider ID: 17288968
• MeSH Name: C-Peptide
• Wikipedia Title: C-peptide

CALCULATED PROPERTIES

• Acid pKa: 2.7505643
• H Acceptors: 47
• H Donor: 40
• LogD (pH = 5.5): -36.286476
• LogD (pH = 7.4): -44.039978
• Log P: -27.793098
• Molar Refractivity: 647.5312 cm^3
• Polarizability: 254.08168 Å^3
• Polar Surface Area: 1286.39 Å^2
• Rotatable Bonds: 95
• Lipinski's Rule of Five: false