(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide

C23H35N7O5S — CID 146151050

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146151050) has the molecular formula C23H35N7O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146151050
• Molecular Formula: C23H35N7O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.24
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cn1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)c1
• InChI: InChI=1S/C23H35N7O5S/c1-23(2,3)20(30-14-18(26-27-30)15-5-6-15)22(33)29-12-16(31)11-19(29)21(32)24-8-9-25-36(34,35)17-7-10-28(4)13-17/h7,10,13-16,19-20,25,31H,5-6,8-9,11-12H2,1-4H3,(H,24,32)/t16-,19+,20-/m1/s1
• InChIKey: CUEWDTGDDBLKCY-LSTHTHJFSA-N
• XLogP: 0.14
• TPSA: 151.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide (CID 146151050) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide is Cn1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CUEWDTGDDBLKCY-LSTHTHJFSA-N. The full InChI is InChI=1S/C23H35N7O5S/c1-23(2,3)20(30-14-18(26-27-30)15-5-6-15)22(33)29-12-16(31)11-19(29)21(32)24-8-9-25-36(34,35)17-7-10-28(4)13-17/h7,10,13-16,19-20,25,31H,5-6,8-9,11-12H2,1-4H3,(H,24,32)/t16-,19+,20-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 0.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146151050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).