(2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

C40H54N8O10S2 — CID 138475692

About (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 138475692) has the molecular formula C40H54N8O10S2 and a molecular weight of 871.05 g/mol. Its IUPAC name is (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 138475692
• Molecular Formula: C40H54N8O10S2
• Molecular Weight: 871.05 g/mol
• Exact Mass: 870.34
• IUPAC Name: (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C40H54N8O10S2/c1-22(49)33-39(56)46-31(38(55)48-34(23(2)50)40(57)58)21-60-59-17-15-32(51)43-29(18-24-10-4-3-5-11-24)36(53)45-30(19-25-20-42-27-13-7-6-12-26(25)27)37(54)44-28(35(52)47-33)14-8-9-16-41/h3-7,10-13,20,22-23,28-31,33-34,42,49-50H,8-9,14-19,21,41H2,1-2H3,(H,43,51)(H,44,54)(H,45,53)(H,46,56)(H,47,52)(H,48,55)(H,57,58)/t22-,23-,28+,29+,30-,31+,33+,34+/m1/s1
• InChIKey: YHVRHCCRPCNFNQ-CHCBUQOPSA-N
• XLogP: -0.38
• TPSA: 294.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.05
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 138475692) is (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is YHVRHCCRPCNFNQ-CHCBUQOPSA-N. The full InChI is InChI=1S/C40H54N8O10S2/c1-22(49)33-39(56)46-31(38(55)48-34(23(2)50)40(57)58)21-60-59-17-15-32(51)43-29(18-24-10-4-3-5-11-24)36(53)45-30(19-25-20-42-27-13-7-6-12-26(25)27)37(54)44-28(35(52)47-33)14-8-9-16-41/h3-7,10-13,20,22-23,28-31,33-34,42,49-50H,8-9,14-19,21,41H2,1-2H3,(H,43,51)(H,44,54)(H,45,53)(H,46,56)(H,47,52)(H,48,55)(H,57,58)/t22-,23-,28+,29+,30-,31+,33+,34+/m1/s1.

What are the key properties of (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 871.05 g/mol, XLogP of -0.38, 13 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 138475692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).