(2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C39H39ClN4O5 — CID 143584742

About (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143584742) has the molecular formula C39H39ClN4O5 and a molecular weight of 679.22 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143584742
• Molecular Formula: C39H39ClN4O5
• Molecular Weight: 679.22 g/mol
• Exact Mass: 678.26
• IUPAC Name: (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](CCc1ccccc1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C39H39ClN4O5/c1-25(11-12-26-7-3-2-4-8-26)39(47)44-23-31(48-24-28-13-17-29(40)18-14-28)22-34(44)37(46)42-33(21-27-15-19-30(41)20-16-27)36(45)38-43-32-9-5-6-10-35(32)49-38/h2-10,13-20,25,31,33-34H,11-12,21-24,41H2,1H3,(H,42,46)/t25-,31-,33+,34+/m1/s1
• InChIKey: GSOWFRABYBJEMZ-SQDZMBMRSA-N
• XLogP: 6.43
• TPSA: 127.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.22
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 143584742) is (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide is C[C@H](CCc1ccccc1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is GSOWFRABYBJEMZ-SQDZMBMRSA-N. The full InChI is InChI=1S/C39H39ClN4O5/c1-25(11-12-26-7-3-2-4-8-26)39(47)44-23-31(48-24-28-13-17-29(40)18-14-28)22-34(44)37(46)42-33(21-27-15-19-30(41)20-16-27)36(45)38-43-32-9-5-6-10-35(32)49-38/h2-10,13-20,25,31,33-34H,11-12,21-24,41H2,1H3,(H,42,46)/t25-,31-,33+,34+/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 679.22 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143584742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).