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

C46H59N9O8S2 — CID 130387664

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

(2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide (PubChem CID 130387664) has the molecular formula C46H59N9O8S2 and a molecular weight of 930.17 g/mol. Its IUPAC name is (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide
• PubChem CID: 130387664
• Molecular Formula: C46H59N9O8S2
• Molecular Weight: 930.17 g/mol
• Exact Mass: 929.39
• IUPAC Name: (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide
• SMILES: CC[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](N)Cc2ccccc2)CSSC[C@@H](C(C)=O)NC1=O
• InChI: InChI=1S/C46H59N9O8S2/c1-3-34-42(59)54-39(27(2)56)25-64-65-26-40(55-41(58)33(48)21-28-11-5-4-6-12-28)46(63)52-37(22-29-16-18-31(57)19-17-29)44(61)53-38(23-30-24-49-35-14-8-7-13-32(30)35)45(62)51-36(43(60)50-34)15-9-10-20-47/h4-8,11-14,16-19,24,33-34,36-40,49,57H,3,9-10,15,20-23,25-26,47-48H2,1-2H3,(H,50,60)(H,51,62)(H,52,63)(H,53,61)(H,54,59)(H,55,58)/t33-,34+,36+,37+,38-,39+,40+/m1/s1
• InChIKey: BTLNRNPSNIIXAE-GWSSPKNLSA-N
• XLogP: 1.66
• TPSA: 279.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.17
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	10
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 (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide (CID 130387664) is (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide is CC[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](N)Cc2ccccc2)CSSC[C@@H](C(C)=O)NC1=O.

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

The InChIKey is BTLNRNPSNIIXAE-GWSSPKNLSA-N. The full InChI is InChI=1S/C46H59N9O8S2/c1-3-34-42(59)54-39(27(2)56)25-64-65-26-40(55-41(58)33(48)21-28-11-5-4-6-12-28)46(63)52-37(22-29-16-18-31(57)19-17-29)44(61)53-38(23-30-24-49-35-14-8-7-13-32(30)35)45(62)51-36(43(60)50-34)15-9-10-20-47/h4-8,11-14,16-19,24,33-34,36-40,49,57H,3,9-10,15,20-23,25-26,47-48H2,1-2H3,(H,50,60)(H,51,62)(H,52,63)(H,53,61)(H,54,59)(H,55,58)/t33-,34+,36+,37+,38-,39+,40+/m1/s1.

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

(2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide has a molecular weight of 930.17 g/mol, XLogP of 1.66, 14 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide is sourced from PubChem (CID 130387664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).