(6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

C35H44N6O7 — CID 131904379

About (6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

(6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (PubChem CID 131904379) has the molecular formula C35H44N6O7 and a molecular weight of 660.77 g/mol. Its IUPAC name is (6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-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,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• PubChem CID: 131904379
• Molecular Formula: C35H44N6O7
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.33
• IUPAC Name: (6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• SMILES: CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2ccc(N3CCCC3=O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C35H44N6O7/c1-21(2)31-35(47)41-17-4-6-28(41)34(46)37-22(3)32(44)38-27(18-23-10-14-26(15-11-23)48-20-29(42)39-31)33(45)36-19-24-8-12-25(13-9-24)40-16-5-7-30(40)43/h8-15,21-22,27-28,31H,4-7,16-20H2,1-3H3,(H,36,45)(H,37,46)(H,38,44)(H,39,42)/t22-,27-,28+,31-/m0/s1
• InChIKey: ICUZWRLDAOFJGZ-AGAMXPQUSA-N
• XLogP: 1.19
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-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,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (CID 131904379) is (6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-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,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-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,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2ccc(N3CCCC3=O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O.

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

The InChIKey is ICUZWRLDAOFJGZ-AGAMXPQUSA-N. The full InChI is InChI=1S/C35H44N6O7/c1-21(2)31-35(47)41-17-4-6-28(41)34(46)37-22(3)32(44)38-27(18-23-10-14-26(15-11-23)48-20-29(42)39-31)33(45)36-19-24-8-12-25(13-9-24)40-16-5-7-30(40)43/h8-15,21-22,27-28,31H,4-7,16-20H2,1-3H3,(H,36,45)(H,37,46)(H,38,44)(H,39,42)/t22-,27-,28+,31-/m0/s1.

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

(6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-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 660.77 g/mol, XLogP of 1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12R,15S,18S)-15-methyl-4,7,13,16-tetraoxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-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 131904379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).