(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide

C31H46N6O5S — CID 146151414

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide (PubChem CID 146151414) has the molecular formula C31H46N6O5S and a molecular weight of 614.81 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 146151414
• Molecular Formula: C31H46N6O5S
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.33
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide
• SMILES: CC1CCCCN1S(=O)(=O)c1ccc(CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C31H46N6O5S/c1-21-8-5-6-17-37(21)43(41,42)25-14-10-22(11-15-25)9-7-16-32-29(39)27-18-24(38)19-35(27)30(40)28(31(2,3)4)36-20-26(33-34-36)23-12-13-23/h10-11,14-15,20-21,23-24,27-28,38H,5-9,12-13,16-19H2,1-4H3,(H,32,39)/t21?,24-,27+,28-/m1/s1
• InChIKey: ZGEHEWSUQVBWKI-OMUADXEKSA-N
• XLogP: 3.02
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide (CID 146151414) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide is CC1CCCCN1S(=O)(=O)c1ccc(CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1.

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

The InChIKey is ZGEHEWSUQVBWKI-OMUADXEKSA-N. The full InChI is InChI=1S/C31H46N6O5S/c1-21-8-5-6-17-37(21)43(41,42)25-14-10-22(11-15-25)9-7-16-32-29(39)27-18-24(38)19-35(27)30(40)28(31(2,3)4)36-20-26(33-34-36)23-12-13-23/h10-11,14-15,20-21,23-24,27-28,38H,5-9,12-13,16-19H2,1-4H3,(H,32,39)/t21?,24-,27+,28-/m1/s1.

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

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 614.81 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146151414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).