(6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid

C34H48N8O8S — CID 169243933

About (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid

(6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid (PubChem CID 169243933) has the molecular formula C34H48N8O8S and a molecular weight of 728.87 g/mol. Its IUPAC name is (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid
• PubChem CID: 169243933
• Molecular Formula: C34H48N8O8S
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.33
• IUPAC Name: (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid
• SMILES: CCCCCC(=O)NC1CSC(C(=O)O)CCCCNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C34H48N8O8S/c1-2-3-5-13-28(43)40-26-20-51-27(34(49)50)12-8-9-14-36-29(44)18-37-30(45)19-38-31(46)24(15-22-10-6-4-7-11-22)41-32(47)25(42-33(26)48)16-23-17-35-21-39-23/h4,6-7,10-11,17,21,24-27H,2-3,5,8-9,12-16,18-20H2,1H3,(H,35,39)(H,36,44)(H,37,45)(H,38,46)(H,40,43)(H,41,47)(H,42,48)(H,49,50)/t24?,25-,26?,27?/m0/s1
• InChIKey: BZHDTJQVBHFKPI-OBZFIXDXSA-N
• XLogP: -0.05
• TPSA: 240.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid?

The IUPAC name of (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid (CID 169243933) is (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid.

What is the SMILES notation for (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid?

The canonical SMILES for (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid is CCCCCC(=O)NC1CSC(C(=O)O)CCCCNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid?

The InChIKey is BZHDTJQVBHFKPI-OBZFIXDXSA-N. The full InChI is InChI=1S/C34H48N8O8S/c1-2-3-5-13-28(43)40-26-20-51-27(34(49)50)12-8-9-14-36-29(44)18-37-30(45)19-38-31(46)24(15-22-10-6-4-7-11-22)41-32(47)25(42-33(26)48)16-23-17-35-21-39-23/h4,6-7,10-11,17,21,24-27H,2-3,5,8-9,12-16,18-20H2,1H3,(H,35,39)(H,36,44)(H,37,45)(H,38,46)(H,40,43)(H,41,47)(H,42,48)(H,49,50)/t24?,25-,26?,27?/m0/s1.

What are the key properties of (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid?

(6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid has a molecular weight of 728.87 g/mol, XLogP of -0.05, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-9-benzyl-3-(hexanoylamino)-6-(1H-imidazol-5-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid is sourced from PubChem (CID 169243933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).