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

C32H38N6O4 — CID 163300693

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

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163300693) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 163300693
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C=CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
• InChI: InChI=1S/C32H38N6O4/c1-4-32(2,3)28(38-19-26(35-36-38)23-14-15-23)31(42)37-18-24(39)17-27(37)30(41)34-25(29(33)40)16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h4-13,19,23-25,27-28,39H,1,14-18H2,2-3H3,(H2,33,40)(H,34,41)/t24-,25-,27+,28-/m1/s1
• InChIKey: OIQDXSNETXYIIJ-QKBZBAIHSA-N
• XLogP: 2.75
• TPSA: 143.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163300693) is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide is C=CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1.

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

The InChIKey is OIQDXSNETXYIIJ-QKBZBAIHSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-4-32(2,3)28(38-19-26(35-36-38)23-14-15-23)31(42)37-18-24(39)17-27(37)30(41)34-25(29(33)40)16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h4-13,19,23-25,27-28,39H,1,14-18H2,2-3H3,(H2,33,40)(H,34,41)/t24-,25-,27+,28-/m1/s1.

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

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163300693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).