(6S,12R,15S,18S)-15-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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

C31H38F3N7O6 — CID 131929109

About (6S,12R,15S,18S)-15-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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 131929109) has the molecular formula C31H38F3N7O6 and a molecular weight of 661.68 g/mol. Its IUPAC name is (6S,12R,15S,18S)-15-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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: 131929109
• Molecular Formula: C31H38F3N7O6
• Molecular Weight: 661.68 g/mol
• Exact Mass: 661.28
• IUPAC Name: (6S,12R,15S,18S)-15-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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: Cc1cc(C(F)(F)F)nc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C)C(=O)N2)n1
• InChI: InChI=1S/C31H38F3N7O6/c1-16(2)26-30(46)41-11-5-6-22(41)29(45)37-18(4)27(43)38-21(13-19-7-9-20(10-8-19)47-15-25(42)40-26)28(44)35-14-24-36-17(3)12-23(39-24)31(32,33)34/h7-10,12,16,18,21-22,26H,5-6,11,13-15H2,1-4H3,(H,35,44)(H,37,45)(H,38,43)(H,40,42)/t18-,21-,22+,26-/m0/s1
• InChIKey: HESHOGYJYCITHO-VNWDASSNSA-N
• XLogP: 1.18
• TPSA: 171.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.68
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S,12R,15S,18S)-15-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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 131929109) is (6S,12R,15S,18S)-15-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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 Cc1cc(C(F)(F)F)nc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C)C(=O)N2)n1.

What is the InChIKey of (6S,12R,15S,18S)-15-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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 HESHOGYJYCITHO-VNWDASSNSA-N. The full InChI is InChI=1S/C31H38F3N7O6/c1-16(2)26-30(46)41-11-5-6-22(41)29(45)37-18(4)27(43)38-21(13-19-7-9-20(10-8-19)47-15-25(42)40-26)28(44)35-14-24-36-17(3)12-23(39-24)31(32,33)34/h7-10,12,16,18,21-22,26H,5-6,11,13-15H2,1-4H3,(H,35,44)(H,37,45)(H,38,43)(H,40,42)/t18-,21-,22+,26-/m0/s1.

What are the key properties of (6S,12R,15S,18S)-15-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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 661.68 g/mol, XLogP of 1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12R,15S,18S)-15-methyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-4,7,13,16-tetraoxo-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 131929109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).