(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide

C96H143N31O22S2 — CID 127049358

About (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide

(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide (PubChem CID 127049358) has the molecular formula C96H143N31O22S2 and a molecular weight of 2147.53 g/mol. Its IUPAC name is (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide
• PubChem CID: 127049358
• Molecular Formula: C96H143N31O22S2
• Molecular Weight: 2147.53 g/mol
• Exact Mass: 2146.05
• IUPAC Name: (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C96H143N31O22S2/c1-49(2)39-68-91(147)125-72(43-57-44-110-62-20-11-10-19-60(57)62)90(146)114-50(3)80(136)121-70(40-54-17-8-7-9-18-54)89(145)113-51(4)81(137)126-73(78(100)134)48-151-150-47-61(98)82(138)118-65(23-15-37-108-95(103)104)86(142)119-66(24-16-38-109-96(105)106)88(144)123-69(41-55-25-29-58(129)30-26-55)84(140)112-46-76(133)127-77(53(6)128)93(149)115-52(5)79(135)117-64(21-12-13-35-97)87(143)124-71(42-56-27-31-59(130)32-28-56)92(148)120-67(33-34-74(99)131)83(139)111-45-75(132)116-63(85(141)122-68)22-14-36-107-94(101)102/h7-11,17-20,25-32,44,49-53,61,63-73,77,110,128-130H,12-16,21-24,33-43,45-48,97-98H2,1-6H3,(H2,99,131)(H2,100,134)(H,111,139)(H,112,140)(H,113,145)(H,114,146)(H,115,149)(H,116,132)(H,117,135)(H,118,138)(H,119,142)(H,120,148)(H,121,136)(H,122,141)(H,123,144)(H,124,143)(H,125,147)(H,126,137)(H,127,133)(H4,101,102,107)(H4,103,104,108)(H4,105,106,109)/t50-,51-,52-,53+,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,77-/m0/s1
• InChIKey: APMIWOQLCFKMKH-KQFRHCAFSA-N
• XLogP: -7.77
• TPSA: 895.10 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.53
LogP ≤ 5	-7.77
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide (CID 127049358) is (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide?

The InChIKey is APMIWOQLCFKMKH-KQFRHCAFSA-N. The full InChI is InChI=1S/C96H143N31O22S2/c1-49(2)39-68-91(147)125-72(43-57-44-110-62-20-11-10-19-60(57)62)90(146)114-50(3)80(136)121-70(40-54-17-8-7-9-18-54)89(145)113-51(4)81(137)126-73(78(100)134)48-151-150-47-61(98)82(138)118-65(23-15-37-108-95(103)104)86(142)119-66(24-16-38-109-96(105)106)88(144)123-69(41-55-25-29-58(129)30-26-55)84(140)112-46-76(133)127-77(53(6)128)93(149)115-52(5)79(135)117-64(21-12-13-35-97)87(143)124-71(42-56-27-31-59(130)32-28-56)92(148)120-67(33-34-74(99)131)83(139)111-45-75(132)116-63(85(141)122-68)22-14-36-107-94(101)102/h7-11,17-20,25-32,44,49-53,61,63-73,77,110,128-130H,12-16,21-24,33-43,45-48,97-98H2,1-6H3,(H2,99,131)(H2,100,134)(H,111,139)(H,112,140)(H,113,145)(H,114,146)(H,115,149)(H,116,132)(H,117,135)(H,118,138)(H,119,142)(H,120,148)(H,121,136)(H,122,141)(H,123,144)(H,124,143)(H,125,147)(H,126,137)(H,127,133)(H4,101,102,107)(H4,103,104,108)(H4,105,106,109)/t50-,51-,52-,53+,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,77-/m0/s1.

What are the key properties of (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide?

(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide has a molecular weight of 2147.53 g/mol, XLogP of -7.77, 31 rotatable bonds, 34 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,46S,49S,52S,55R)-55-amino-34-(4-aminobutyl)-28-(3-amino-3-oxopropyl)-10-benzyl-22,49,52-tris(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-31,46-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7,13,37-trimethyl-19-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecazacyclohexapentacontane-4-carboxamide is sourced from PubChem (CID 127049358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).