(6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

C37H41N7O6 — CID 131902564

About (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

(6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (PubChem CID 131902564) has the molecular formula C37H41N7O6 and a molecular weight of 679.78 g/mol. Its IUPAC name is (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.

Molecular Properties

• Compound Name: (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• PubChem CID: 131902564
• Molecular Formula: C37H41N7O6
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.31
• IUPAC Name: (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• SMILES: C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2ccc3nc[nH]c3c2)NC1=O
• InChI: InChI=1S/C37H41N7O6/c1-23-34(46)43-31(35(47)38-20-26-12-15-28-30(19-26)40-22-39-28)18-25-9-13-27(14-10-25)50-21-33(45)42-29(16-11-24-6-3-2-4-7-24)37(49)44-17-5-8-32(44)36(48)41-23/h2-4,6-7,9-10,12-15,19,22-23,29,31-32H,5,8,11,16-18,20-21H2,1H3,(H,38,47)(H,39,40)(H,41,48)(H,42,45)(H,43,46)/t23-,29-,31-,32-/m0/s1
• InChIKey: JBKAXALTVAHLMU-AUCRLNOXSA-N
• XLogP: 1.91
• TPSA: 174.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The IUPAC name of (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (CID 131902564) is (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.

What is the SMILES notation for (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The canonical SMILES for (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2ccc3nc[nH]c3c2)NC1=O.

What is the InChIKey of (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The InChIKey is JBKAXALTVAHLMU-AUCRLNOXSA-N. The full InChI is InChI=1S/C37H41N7O6/c1-23-34(46)43-31(35(47)38-20-26-12-15-28-30(19-26)40-22-39-28)18-25-9-13-27(14-10-25)50-21-33(45)42-29(16-11-24-6-3-2-4-7-24)37(49)44-17-5-8-32(44)36(48)41-23/h2-4,6-7,9-10,12-15,19,22-23,29,31-32H,5,8,11,16-18,20-21H2,1H3,(H,38,47)(H,39,40)(H,41,48)(H,42,45)(H,43,46)/t23-,29-,31-,32-/m0/s1.

What are the key properties of (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

(6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide has a molecular weight of 679.78 g/mol, XLogP of 1.91, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is sourced from PubChem (CID 131902564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).