(2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide

C45H57N9O8S2 — CID 164890193

About (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide

(2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide (PubChem CID 164890193) has the molecular formula C45H57N9O8S2 and a molecular weight of 916.14 g/mol. Its IUPAC name is (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide
• PubChem CID: 164890193
• Molecular Formula: C45H57N9O8S2
• Molecular Weight: 916.14 g/mol
• Exact Mass: 915.38
• IUPAC Name: (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C=O)NC1=O
• InChI: InChI=1S/C45H57N9O8S2/c1-27(56)39-45(62)49-31(24-55)25-63-64-26-38(53-40(57)33(47)20-28-12-4-2-5-13-28)44(61)51-36(21-29-14-6-3-7-15-29)42(59)52-37(22-30-23-48-34-17-9-8-16-32(30)34)43(60)50-35(41(58)54-39)18-10-11-19-46/h2-9,12-17,23-24,27,31,33,35-39,48,56H,10-11,18-22,25-26,46-47H2,1H3,(H,49,62)(H,50,60)(H,51,61)(H,52,59)(H,53,57)(H,54,58)/t27-,31-,33-,35+,36+,37-,38+,39+/m1/s1
• InChIKey: USOQFSLNUBQUJA-ZEIQNNDWSA-N
• XLogP: 0.54
• TPSA: 279.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide (CID 164890193) is (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C=O)NC1=O.

What is the InChIKey of (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide?

The InChIKey is USOQFSLNUBQUJA-ZEIQNNDWSA-N. The full InChI is InChI=1S/C45H57N9O8S2/c1-27(56)39-45(62)49-31(24-55)25-63-64-26-38(53-40(57)33(47)20-28-12-4-2-5-13-28)44(61)51-36(21-29-14-6-3-7-15-29)42(59)52-37(22-30-23-48-34-17-9-8-16-32(30)34)43(60)50-35(41(58)54-39)18-10-11-19-46/h2-9,12-17,23-24,27,31,33,35-39,48,56H,10-11,18-22,25-26,46-47H2,1H3,(H,49,62)(H,50,60)(H,51,61)(H,52,59)(H,53,57)(H,54,58)/t27-,31-,33-,35+,36+,37-,38+,39+/m1/s1.

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

(2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide has a molecular weight of 916.14 g/mol, XLogP of 0.54, 14 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-formyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-3-phenylpropanamide is sourced from PubChem (CID 164890193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).