N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C29H40N6O4 — CID 169069017

About N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 169069017) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 169069017
• Molecular Formula: C29H40N6O4
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.31
• IUPAC Name: N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C29H40N6O4/c1-29(2,3)25(35-17-23(32-33-35)18-13-14-18)28(39)34-16-20(36)15-24(34)27(38)31-22-12-8-7-11-21(22)30-26(37)19-9-5-4-6-10-19/h4-6,9-10,17-18,20-22,24-25,36H,7-8,11-16H2,1-3H3,(H,30,37)(H,31,38)/t20?,21-,22-,24?,25-/m1/s1
• InChIKey: XNOAKNRTAJSVOO-MJNOOZNTSA-N
• XLogP: 2.56
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 169069017) is N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1)n1cc(C2CC2)nn1.

What is the InChIKey of N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is XNOAKNRTAJSVOO-MJNOOZNTSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-29(2,3)25(35-17-23(32-33-35)18-13-14-18)28(39)34-16-20(36)15-24(34)27(38)31-22-12-8-7-11-21(22)30-26(37)19-9-5-4-6-10-19/h4-6,9-10,17-18,20-22,24-25,36H,7-8,11-16H2,1-3H3,(H,30,37)(H,31,38)/t20?,21-,22-,24?,25-/m1/s1.

What are the key properties of N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169069017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).