(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C36H42ClN5O5 — CID 59013284

About (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59013284) has the molecular formula C36H42ClN5O5 and a molecular weight of 660.22 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59013284
• Molecular Formula: C36H42ClN5O5
• Molecular Weight: 660.22 g/mol
• Exact Mass: 659.29
• IUPAC Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](CCc1ccccc1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C36H42ClN5O5/c1-39-30(19-16-24-9-3-2-4-10-24)36(45)42-22-27(46-23-25-14-17-26(37)18-15-25)21-31(42)34(44)40-29(12-7-8-20-38)33(43)35-41-28-11-5-6-13-32(28)47-35/h2-6,9-11,13-15,17-18,27,29-31,39H,7-8,12,16,19-23,38H2,1H3,(H,40,44)/t27-,29+,30-,31+/m1/s1
• InChIKey: MQCVBZWKWVAVJM-KWBMWPQYSA-N
• XLogP: 4.68
• TPSA: 139.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.22
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 59013284) is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide is CN[C@H](CCc1ccccc1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1.

What is the InChIKey of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is MQCVBZWKWVAVJM-KWBMWPQYSA-N. The full InChI is InChI=1S/C36H42ClN5O5/c1-39-30(19-16-24-9-3-2-4-10-24)36(45)42-22-27(46-23-25-14-17-26(37)18-15-25)21-31(42)34(44)40-29(12-7-8-20-38)33(43)35-41-28-11-5-6-13-32(28)47-35/h2-6,9-11,13-15,17-18,27,29-31,39H,7-8,12,16,19-23,38H2,1H3,(H,40,44)/t27-,29+,30-,31+/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 660.22 g/mol, XLogP of 4.68, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59013284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).