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

C33H40F3N5O6 — CID 131946505

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

(6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (PubChem CID 131946505) has the molecular formula C33H40F3N5O6 and a molecular weight of 659.71 g/mol. Its IUPAC name is (6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-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,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• PubChem CID: 131946505
• Molecular Formula: C33H40F3N5O6
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.29
• IUPAC Name: (6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-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)NCCc2cccc(C(F)(F)F)c2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C33H40F3N5O6/c1-19(2)28-32(46)41-15-5-8-26(41)31(45)38-20(3)29(43)39-25(17-22-9-11-24(12-10-22)47-18-27(42)40-28)30(44)37-14-13-21-6-4-7-23(16-21)33(34,35)36/h4,6-7,9-12,16,19-20,25-26,28H,5,8,13-15,17-18H2,1-3H3,(H,37,44)(H,38,45)(H,39,43)(H,40,42)/t20-,25-,26-,28+/m0/s1
• InChIKey: ZEPLOLNAPAKZKG-RSGKYCQNSA-N
• XLogP: 2.12
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-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,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (CID 131946505) is (6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-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,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-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,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-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)NCCc2cccc(C(F)(F)F)c2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O.

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

The InChIKey is ZEPLOLNAPAKZKG-RSGKYCQNSA-N. The full InChI is InChI=1S/C33H40F3N5O6/c1-19(2)28-32(46)41-15-5-8-26(41)31(45)38-20(3)29(43)39-25(17-22-9-11-24(12-10-22)47-18-27(42)40-28)30(44)37-14-13-21-6-4-7-23(16-21)33(34,35)36/h4,6-7,9-12,16,19-20,25-26,28H,5,8,13-15,17-18H2,1-3H3,(H,37,44)(H,38,45)(H,39,43)(H,40,42)/t20-,25-,26-,28+/m0/s1.

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

(6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-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 659.71 g/mol, XLogP of 2.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-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 131946505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).