N-{1-[(1-{[1-({5-amino-1-[(1-{[1-({5-amino-1-[(1-{[2-carbamoyl-1-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]pentyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]pentyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-methylbutyl}-2-{2-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-carbamoylpropanamido]propanamido}pentanediamide

• ChemBase ID: 132152
• Molecular Formular: C103H175N35O27S
• Molecular Mass: 2367.7749
• Monoisotopic Mass: 2366.31173652
• SMILES: CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)C(C)C)Cc1ccccc1)CO)CC(=O)N)C(CC)C)CCCCN)Cc1[nH]cnc1)CCCNC(=N)N)NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CO)N)C)CC(=O)N)C)CCC(=O)N)CCCNC(=N)N
• InChI: InChI=1S/C103H175N35O27S/c1-13-53(7)79(98(162)132-71(45-76(109)144)93(157)133-72(49-140)95(159)130-68(42-58-25-16-15-17-26-58)94(158)134-78(52(5)6)97(161)118-47-77(145)122-67(41-51(3)4)91(155)123-61(82(110)146)34-40-166-12)135-88(152)63(28-19-21-36-105)127-92(156)69(43-59-46-115-50-119-59)131-87(151)64(29-22-37-116-102(111)112)126-85(149)62(27-18-20-35-104)125-86(150)65(30-23-38-117-103(113)114)128-100(164)81(57(11)141)137-99(163)80(54(8)14-2)136-89(153)66(32-33-74(107)142)124-83(147)55(9)120-90(154)70(44-75(108)143)129-84(148)56(10)121-96(160)73-31-24-39-138(73)101(165)60(106)48-139/h15-17,25-26,46,50-57,60-73,78-81,139-141H,13-14,18-24,27-45,47-49,104-106H2,1-12H3,(H2,107,142)(H2,108,143)(H2,109,144)(H2,110,146)(H,115,119)(H,118,161)(H,120,154)(H,121,160)(H,122,145)(H,123,155)(H,124,147)(H,125,150)(H,126,149)(H,127,156)(H,128,164)(H,129,148)(H,130,159)(H,131,151)(H,132,162)(H,133,157)(H,134,158)(H,135,152)(H,136,153)(H,137,163)(H4,111,112,116)(H4,113,114,117)
• InChIKey: VXMDZQYTUMGZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1-{[1-({5-amino-1-[(1-{[1-({5-amino-1-[(1-{[2-carbamoyl-1-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]pentyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]pentyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-methylbutyl}-2-{2-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-carbamoylpropanamido]propanamido}pentanediamide
• IUPAC Traditional name: N-{1-[(1-{[1-({5-amino-1-[(1-{[1-({5-amino-1-[(1-{[2-carbamoyl-1-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]pentyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]pentyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-methylbutyl}-2-{2-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-carbamoylpropanamido]propanamido}pentanediamide
• Synonyms: Ser-Pro-Ala-Asn-Ala-Gln-Ile-Thr-Arg-Lys-Arg-His-Lys-Ile-Asn-Ser-Phe-Val-Gly-Leu-Met-NH2; Carassin

Database IDs

• CAS Number: 133950-47-7
• MDL Number: MFCD00133157
• PubChem SID: 24892463; 162226429
• PubChem CID: 16132440

CALCULATED PROPERTIES

• H Acceptors: 37
• H Donor: 36
• LogD (pH = 5.5): -28.344013
• LogD (pH = 7.4): -25.406357
• Log P: -14.935528
• Molar Refractivity: 619.4482 cm^3
• Polarizability: 234.4296 Å^3
• Polar Surface Area: 1036.8 Å^2
• Rotatable Bonds: 80
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Compostion: Peptide content, ~65%