(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide

C31H36N6O4 — CID 170425257

About (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170425257) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170425257
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C1CCC1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C31H36N6O4/c32-29(39)25(15-19-9-11-21(12-10-19)20-5-2-1-3-6-20)33-30(40)27-16-24(38)17-36(27)31(41)28(23-7-4-8-23)37-18-26(34-35-37)22-13-14-22/h1-3,5-6,9-12,18,22-25,27-28,38H,4,7-8,13-17H2,(H2,32,39)(H,33,40)/t24-,25?,27+,28?/m1/s1
• InChIKey: DXCFMJMLSKBAGH-YXTSBQISSA-N
• XLogP: 2.34
• TPSA: 143.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170425257) is (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide is NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C1CCC1)n1cc(C2CC2)nn1.

What is the InChIKey of (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is DXCFMJMLSKBAGH-YXTSBQISSA-N. The full InChI is InChI=1S/C31H36N6O4/c32-29(39)25(15-19-9-11-21(12-10-19)20-5-2-1-3-6-20)33-30(40)27-16-24(38)17-36(27)31(41)28(23-7-4-8-23)37-18-26(34-35-37)22-13-14-22/h1-3,5-6,9-12,18,22-25,27-28,38H,4,7-8,13-17H2,(H2,32,39)(H,33,40)/t24-,25?,27+,28?/m1/s1.

What are the key properties of (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170425257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).