(2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(5-aminopentyl)-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

C47H61N9O8S2 — CID 130387666

About (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(5-aminopentyl)-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-(5-aminopentyl)-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 130387666) has the molecular formula C47H61N9O8S2 and a molecular weight of 944.19 g/mol. Its IUPAC name is (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(5-aminopentyl)-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-(5-aminopentyl)-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: 130387666
• Molecular Formula: C47H61N9O8S2
• Molecular Weight: 944.19 g/mol
• Exact Mass: 943.41
• IUPAC Name: (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(5-aminopentyl)-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](CCCCCN)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/C47H61N9O8S2/c1-3-35-43(60)55-40(28(2)57)26-65-66-27-41(56-42(59)34(49)22-29-12-6-4-7-13-29)47(64)53-38(23-30-17-19-32(58)20-18-30)45(62)54-39(24-31-25-50-36-15-10-9-14-33(31)36)46(63)52-37(44(61)51-35)16-8-5-11-21-48/h4,6-7,9-10,12-15,17-20,25,34-35,37-41,50,58H,3,5,8,11,16,21-24,26-27,48-49H2,1-2H3,(H,51,61)(H,52,63)(H,53,64)(H,54,62)(H,55,60)(H,56,59)/t34-,35+,37+,38+,39-,40+,41+/m1/s1
• InChIKey: DBRVCXQTLFJTKW-XFUVTYIUSA-N
• XLogP: 2.05
• TPSA: 279.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.19
LogP ≤ 5	2.05
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-(5-aminopentyl)-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-(5-aminopentyl)-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 130387666) is (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(5-aminopentyl)-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-(5-aminopentyl)-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-(5-aminopentyl)-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](CCCCCN)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-(5-aminopentyl)-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 DBRVCXQTLFJTKW-XFUVTYIUSA-N. The full InChI is InChI=1S/C47H61N9O8S2/c1-3-35-43(60)55-40(28(2)57)26-65-66-27-41(56-42(59)34(49)22-29-12-6-4-7-13-29)47(64)53-38(23-30-17-19-32(58)20-18-30)45(62)54-39(24-31-25-50-36-15-10-9-14-33(31)36)46(63)52-37(44(61)51-35)16-8-5-11-21-48/h4,6-7,9-10,12-15,17-20,25,34-35,37-41,50,58H,3,5,8,11,16,21-24,26-27,48-49H2,1-2H3,(H,51,61)(H,52,63)(H,53,64)(H,54,62)(H,55,60)(H,56,59)/t34-,35+,37+,38+,39-,40+,41+/m1/s1.

What are the key properties of (2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(5-aminopentyl)-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-(5-aminopentyl)-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 944.19 g/mol, XLogP of 2.05, 15 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-(5-aminopentyl)-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 130387666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).