(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C51H67N13O12S2 — CID 118657898

About (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 118657898) has the molecular formula C51H67N13O12S2 and a molecular weight of 1118.31 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 118657898
• Molecular Formula: C51H67N13O12S2
• Molecular Weight: 1118.31 g/mol
• Exact Mass: 1117.45
• IUPAC Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN=[N+]=[N-])CSSC[C@@H](C(=O)N[C@H](CO)C(C)O)NC1=O
• InChI: InChI=1S/C51H67N13O12S2/c1-28(66)40(25-65)60-50(75)42-27-78-77-26-41(61-46(71)37(56-43(69)24-55-64-53)20-30-10-4-3-5-11-30)49(74)58-38(21-31-15-17-33(68)18-16-31)47(72)59-39(22-32-23-54-35-13-7-6-12-34(32)35)48(73)57-36(14-8-9-19-52)45(70)63-44(29(2)67)51(76)62-42/h3-7,10-13,15-18,23,28-29,36-42,44,54,65-68H,8-9,14,19-22,24-27,52H2,1-2H3,(H,56,69)(H,57,73)(H,58,74)(H,59,72)(H,60,75)(H,61,71)(H,62,76)(H,63,70)/t28?,29?,36-,37+,38-,39+,40+,41-,42-,44-/m0/s1
• InChIKey: PKTBMXIHINKANG-KLURREAXSA-N
• XLogP: -0.63
• TPSA: 404.29 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.31
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 118657898) is (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN=[N+]=[N-])CSSC[C@@H](C(=O)N[C@H](CO)C(C)O)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is PKTBMXIHINKANG-KLURREAXSA-N. The full InChI is InChI=1S/C51H67N13O12S2/c1-28(66)40(25-65)60-50(75)42-27-78-77-26-41(61-46(71)37(56-43(69)24-55-64-53)20-30-10-4-3-5-11-30)49(74)58-38(21-31-15-17-33(68)18-16-31)47(72)59-39(22-32-23-54-35-13-7-6-12-34(32)35)48(73)57-36(14-8-9-19-52)45(70)63-44(29(2)67)51(76)62-42/h3-7,10-13,15-18,23,28-29,36-42,44,54,65-68H,8-9,14,19-22,24-27,52H2,1-2H3,(H,56,69)(H,57,73)(H,58,74)(H,59,72)(H,60,75)(H,61,71)(H,62,76)(H,63,70)/t28?,29?,36-,37+,38-,39+,40+,41-,42-,44-/m0/s1.

What are the key properties of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1118.31 g/mol, XLogP of -0.63, 20 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[(2-azidoacetyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 118657898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).