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

C36H43N7O6 — CID 131919438

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

(6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (PubChem CID 131919438) has the molecular formula C36H43N7O6 and a molecular weight of 669.78 g/mol. Its IUPAC name is (6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-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: (6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• PubChem CID: 131919438
• Molecular Formula: C36H43N7O6
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.33
• IUPAC Name: (6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-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](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N(C)Cc2cc(C3CC3)n[nH]2)NC1=O
• InChI: InChI=1S/C36H43N7O6/c1-22-33(45)39-29(35(47)42(2)20-26-19-28(41-40-26)25-12-13-25)18-24-10-14-27(15-11-24)49-21-32(44)38-30(17-23-7-4-3-5-8-23)36(48)43-16-6-9-31(43)34(46)37-22/h3-5,7-8,10-11,14-15,19,22,25,29-31H,6,9,12-13,16-18,20-21H2,1-2H3,(H,37,46)(H,38,44)(H,39,45)(H,40,41)/t22-,29-,30+,31+/m0/s1
• InChIKey: YRWRETREROJGCK-SUDJGUNESA-N
• XLogP: 1.59
• TPSA: 165.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-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 (6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (CID 131919438) is (6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-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 (6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-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 (6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-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](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N(C)Cc2cc(C3CC3)n[nH]2)NC1=O.

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

The InChIKey is YRWRETREROJGCK-SUDJGUNESA-N. The full InChI is InChI=1S/C36H43N7O6/c1-22-33(45)39-29(35(47)42(2)20-26-19-28(41-40-26)25-12-13-25)18-24-10-14-27(15-11-24)49-21-32(44)38-30(17-23-7-4-3-5-8-23)36(48)43-16-6-9-31(43)34(46)37-22/h3-5,7-8,10-11,14-15,19,22,25,29-31H,6,9,12-13,16-18,20-21H2,1-2H3,(H,37,46)(H,38,44)(H,39,45)(H,40,41)/t22-,29-,30+,31+/m0/s1.

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

(6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-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 669.78 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,12R,15S,18S)-6-benzyl-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,15-dimethyl-4,7,13,16-tetraoxo-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 131919438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).