(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide

C42H47N11O8S — CID 24858922

About (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide

(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide (PubChem CID 24858922) has the molecular formula C42H47N11O8S and a molecular weight of 865.97 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide
• PubChem CID: 24858922
• Molecular Formula: C42H47N11O8S
• Molecular Weight: 865.97 g/mol
• Exact Mass: 865.33
• IUPAC Name: (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide
• SMILES: NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C42H47N11O8S/c43-15-7-6-12-31-39(56)51-33(17-25-20-46-30-11-5-4-10-28(25)30)41(58)52-35(37(44)54)22-62-36-14-13-27(53(60)61)19-29(36)38(55)49-34(18-26-21-45-23-47-26)42(59)50-32(40(57)48-31)16-24-8-2-1-3-9-24/h1-5,8-11,13-14,19-21,23,31-35,46H,6-7,12,15-18,22,43H2,(H2,44,54)(H,45,47)(H,48,57)(H,49,55)(H,50,59)(H,51,56)(H,52,58)/t31-,32+,33-,34-,35-/m0/s1
• InChIKey: LDKUMOZOKQFMMO-XJZSZEIDSA-N
• XLogP: 1.28
• TPSA: 302.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.97
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide (CID 24858922) is (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide is NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide?

The InChIKey is LDKUMOZOKQFMMO-XJZSZEIDSA-N. The full InChI is InChI=1S/C42H47N11O8S/c43-15-7-6-12-31-39(56)51-33(17-25-20-46-30-11-5-4-10-28(25)30)41(58)52-35(37(44)54)22-62-36-14-13-27(53(60)61)19-29(36)38(55)49-34(18-26-21-45-23-47-26)42(59)50-32(40(57)48-31)16-24-8-2-1-3-9-24/h1-5,8-11,13-14,19-21,23,31-35,46H,6-7,12,15-18,22,43H2,(H2,44,54)(H,45,47)(H,48,57)(H,49,55)(H,50,59)(H,51,56)(H,52,58)/t31-,32+,33-,34-,35-/m0/s1.

What are the key properties of (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide?

(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide has a molecular weight of 865.97 g/mol, XLogP of 1.28, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S)-10-(4-aminobutyl)-13-benzyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-21-nitro-6,9,12,15,18-pentaoxo-2-thia-5,8,11,14,17-pentazabicyclo[17.4.0]tricosa-1(19),20,22-triene-4-carboxamide is sourced from PubChem (CID 24858922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).