(2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C29H44N8O3 — CID 146151455

About (2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151455) has the molecular formula C29H44N8O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is (2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151455
• Molecular Formula: C29H44N8O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.35
• IUPAC Name: (2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cn1cncc1[C@@H]1[C@@H](CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)CCCN1C1CC1
• InChI: InChI=1S/C29H44N8O3/c1-29(2,3)26(37-16-22(32-33-37)18-7-8-18)28(40)36-15-21(38)12-23(36)27(39)31-13-19-6-5-11-35(20-9-10-20)25(19)24-14-30-17-34(24)4/h14,16-21,23,25-26,38H,5-13,15H2,1-4H3,(H,31,39)/t19-,21-,23+,25+,26-/m1/s1
• InChIKey: KKBSIMDAQDZCNS-KLANFUJDSA-N
• XLogP: 2.17
• TPSA: 121.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151455) is (2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cn1cncc1[C@@H]1[C@@H](CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)CCCN1C1CC1.

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

The InChIKey is KKBSIMDAQDZCNS-KLANFUJDSA-N. The full InChI is InChI=1S/C29H44N8O3/c1-29(2,3)26(37-16-22(32-33-37)18-7-8-18)28(40)36-15-21(38)12-23(36)27(39)31-13-19-6-5-11-35(20-9-10-20)25(19)24-14-30-17-34(24)4/h14,16-21,23,25-26,38H,5-13,15H2,1-4H3,(H,31,39)/t19-,21-,23+,25+,26-/m1/s1.

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

(2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[(2S,3R)-1-cyclopropyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).