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

C28H42N6O4 — CID 175466618

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

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175466618) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 175466618
• Molecular Formula: C28H42N6O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.33
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1cccc(OCCN(C)C)c1
• InChI: InChI=1S/C28H42N6O4/c1-18(20-8-7-9-22(14-20)38-13-12-32(5)6)29-26(36)24-15-21(35)16-33(24)27(37)25(28(2,3)4)34-17-23(30-31-34)19-10-11-19/h7-9,14,17-19,21,24-25,35H,10-13,15-16H2,1-6H3,(H,29,36)/t18-,21?,24?,25+/m0/s1
• InChIKey: VTYMKJPBRDOLJS-VNXJRTEWSA-N
• XLogP: 2.52
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 175466618) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is C[C@H](NC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1cccc(OCCN(C)C)c1.

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

The InChIKey is VTYMKJPBRDOLJS-VNXJRTEWSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-18(20-8-7-9-22(14-20)38-13-12-32(5)6)29-26(36)24-15-21(35)16-33(24)27(37)25(28(2,3)4)34-17-23(30-31-34)19-10-11-19/h7-9,14,17-19,21,24-25,35H,10-13,15-16H2,1-6H3,(H,29,36)/t18-,21?,24?,25+/m0/s1.

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

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175466618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).