(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C28H30N4O5 — CID 177375075

About (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 177375075) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 177375075
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C2(C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C(N)=O)CC2)on1
• InChI: InChI=1S/C28H30N4O5/c1-17-13-24(37-31-17)28(11-12-28)27(36)32-16-21(33)15-23(32)26(35)30-22(25(29)34)14-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,13,21-23,33H,11-12,14-16H2,1H3,(H2,29,34)(H,30,35)/t21-,22-,23+/m1/s1
• InChIKey: OBKAPFITVZAVKX-ZLNRFVROSA-N
• XLogP: 1.86
• TPSA: 138.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 177375075) is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cc1cc(C2(C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C(N)=O)CC2)on1.

What is the InChIKey of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?

The InChIKey is OBKAPFITVZAVKX-ZLNRFVROSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-17-13-24(37-31-17)28(11-12-28)27(36)32-16-21(33)15-23(32)26(35)30-22(25(29)34)14-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,13,21-23,33H,11-12,14-16H2,1H3,(H2,29,34)(H,30,35)/t21-,22-,23+/m1/s1.

What are the key properties of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177375075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).