1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C28H42N6O3 — CID 175466137

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175466137) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 175466137
• Molecular Formula: C28H42N6O3
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.33
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCc1ccc(C(CNC(=O)C2CC(O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)N(C)C)cc1
• InChI: InChI=1S/C28H42N6O3/c1-7-18-8-10-20(11-9-18)24(32(5)6)15-29-26(36)23-14-21(35)16-33(23)27(37)25(28(2,3)4)34-17-22(30-31-34)19-12-13-19/h8-11,17,19,21,23-25,35H,7,12-16H2,1-6H3,(H,29,36)/t21?,23?,24?,25-/m1/s1
• InChIKey: FBBWAHWNMKVIMY-KCIGQYEDSA-N
• XLogP: 2.69
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 175466137) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is CCc1ccc(C(CNC(=O)C2CC(O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)N(C)C)cc1.

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

The InChIKey is FBBWAHWNMKVIMY-KCIGQYEDSA-N. The full InChI is InChI=1S/C28H42N6O3/c1-7-18-8-10-20(11-9-18)24(32(5)6)15-29-26(36)23-14-21(35)16-33(23)27(37)25(28(2,3)4)34-17-22(30-31-34)19-12-13-19/h8-11,17,19,21,23-25,35H,7,12-16H2,1-6H3,(H,29,36)/t21?,23?,24?,25-/m1/s1.

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

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175466137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).