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

C30H42N6O4 — CID 146151548

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

(2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151548) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is (2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151548
• Molecular Formula: C30H42N6O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.33
• IUPAC Name: (2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: COc1cccc([C@@H]2[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CCN2C2CC2)c1
• InChI: InChI=1S/C30H42N6O4/c1-30(2,3)27(36-17-24(32-33-36)18-8-9-18)29(39)35-16-21(37)15-25(35)28(38)31-23-12-13-34(20-10-11-20)26(23)19-6-5-7-22(14-19)40-4/h5-7,14,17-18,20-21,23,25-27,37H,8-13,15-16H2,1-4H3,(H,31,38)/t21-,23+,25+,26-,27-/m1/s1
• InChIKey: HEHSHDMKONJAAW-WQMXFCBRSA-N
• XLogP: 2.81
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151548) is (2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is COc1cccc([C@@H]2[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CCN2C2CC2)c1.

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

The InChIKey is HEHSHDMKONJAAW-WQMXFCBRSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-30(2,3)27(36-17-24(32-33-36)18-8-9-18)29(39)35-16-21(37)15-25(35)28(38)31-23-12-13-34(20-10-11-20)26(23)19-6-5-7-22(14-19)40-4/h5-7,14,17-18,20-21,23,25-27,37H,8-13,15-16H2,1-4H3,(H,31,38)/t21-,23+,25+,26-,27-/m1/s1.

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

(2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 550.70 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).