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

C27H31FN6O4 — CID 170425283

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

(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170425283) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170425283
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(F)nn1
• InChI: InChI=1S/C27H31FN6O4/c1-16(2)24(34-15-23(28)31-32-34)27(38)33-14-20(35)13-22(33)26(37)30-21(25(29)36)12-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,15-16,20-22,24,35H,12-14H2,1-2H3,(H2,29,36)(H,30,37)/t20-,21?,22+,24?/m1/s1
• InChIKey: JHSVPCYGSNCAOT-TURIGRFTSA-N
• XLogP: 1.46
• TPSA: 143.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	1.46
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-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170425283) is (2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-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-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

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

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

The InChIKey is JHSVPCYGSNCAOT-TURIGRFTSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-16(2)24(34-15-23(28)31-32-34)27(38)33-14-20(35)13-22(33)26(37)30-21(25(29)36)12-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,15-16,20-22,24,35H,12-14H2,1-2H3,(H2,29,36)(H,30,37)/t20-,21?,22+,24?/m1/s1.

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

(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 1.46, 9 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-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170425283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).