(10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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

C57H75N15O12S2 — CID 177482363

About (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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

(10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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 177482363) has the molecular formula C57H75N15O12S2 and a molecular weight of 1226.45 g/mol. Its IUPAC name is (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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: (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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: 177482363
• Molecular Formula: C57H75N15O12S2
• Molecular Weight: 1226.45 g/mol
• Exact Mass: 1225.52
• IUPAC Name: (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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: C[C@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSCC(C(=O)N[C@H](C(=O)NCCNC(=O)c2ccc(NN)nc2)[C@H](C)O)NC1=O
• InChI: InChI=1S/C57H75N15O12S2/c1-31(73)47(56(83)62-23-22-61-49(76)35-17-20-46(72-60)64-27-35)70-55(82)45-30-86-85-29-44(68-50(77)39(59)24-33-10-4-3-5-11-33)54(81)66-42(25-34-15-18-37(75)19-16-34)52(79)67-43(26-36-28-63-40-13-7-6-12-38(36)40)53(80)65-41(14-8-9-21-58)51(78)71-48(32(2)74)57(84)69-45/h3-7,10-13,15-20,27-28,31-32,39,41-45,47-48,63,73-75H,8-9,14,21-26,29-30,58-60H2,1-2H3,(H,61,76)(H,62,83)(H,64,72)(H,65,80)(H,66,81)(H,67,79)(H,68,77)(H,69,84)(H,70,82)(H,71,78)/t31-,32-,39+,41-,42?,43+,44-,45?,47-,48?/m0/s1
• InChIKey: IVEOZLZQPHGSMI-LSNADPRDSA-N
• XLogP: -1.87
• TPSA: 441.36 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.45
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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 (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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 177482363) is (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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 (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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 (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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 C[C@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSCC(C(=O)N[C@H](C(=O)NCCNC(=O)c2ccc(NN)nc2)[C@H](C)O)NC1=O.

What is the InChIKey of (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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 IVEOZLZQPHGSMI-LSNADPRDSA-N. The full InChI is InChI=1S/C57H75N15O12S2/c1-31(73)47(56(83)62-23-22-61-49(76)35-17-20-46(72-60)64-27-35)70-55(82)45-30-86-85-29-44(68-50(77)39(59)24-33-10-4-3-5-11-33)54(81)66-42(25-34-15-18-37(75)19-16-34)52(79)67-43(26-36-28-63-40-13-7-6-12-38(36)40)53(80)65-41(14-8-9-21-58)51(78)71-48(32(2)74)57(84)69-45/h3-7,10-13,15-20,27-28,31-32,39,41-45,47-48,63,73-75H,8-9,14,21-26,29-30,58-60H2,1-2H3,(H,61,76)(H,62,83)(H,64,72)(H,65,80)(H,66,81)(H,67,79)(H,68,77)(H,69,84)(H,70,82)(H,71,78)/t31-,32-,39+,41-,42?,43+,44-,45?,47-,48?/m0/s1.

What are the key properties of (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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?

(10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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 1226.45 g/mol, XLogP of -1.87, 22 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-7-[(1S)-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 177482363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).