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

C39H39ClN4O6 — CID 24830251

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

(3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide (PubChem CID 24830251) has the molecular formula C39H39ClN4O6 and a molecular weight of 695.22 g/mol. Its IUPAC name is (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide
• PubChem CID: 24830251
• Molecular Formula: C39H39ClN4O6
• Molecular Weight: 695.22 g/mol
• Exact Mass: 694.26
• IUPAC Name: (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@H]1CN(C(=O)Cc2cccc(Oc3ccccc3)c2)C[C@@H]1OCc1ccc(Cl)cc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C39H39ClN4O6/c40-28-18-16-26(17-19-28)25-48-35-24-44(36(45)22-27-9-8-12-30(21-27)49-29-10-2-1-3-11-29)23-31(35)38(47)42-33(14-6-7-20-41)37(46)39-43-32-13-4-5-15-34(32)50-39/h1-5,8-13,15-19,21,31,33,35H,6-7,14,20,22-25,41H2,(H,42,47)/t31-,33-,35-/m0/s1
• InChIKey: GIWOMTFYBRVRMP-YXSDWHQUSA-N
• XLogP: 6.36
• TPSA: 136.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.22
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
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 (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide (CID 24830251) is (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide is NCCCC[C@H](NC(=O)[C@H]1CN(C(=O)Cc2cccc(Oc3ccccc3)c2)C[C@@H]1OCc1ccc(Cl)cc1)C(=O)c1nc2ccccc2o1.

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

The InChIKey is GIWOMTFYBRVRMP-YXSDWHQUSA-N. The full InChI is InChI=1S/C39H39ClN4O6/c40-28-18-16-26(17-19-28)25-48-35-24-44(36(45)22-27-9-8-12-30(21-27)49-29-10-2-1-3-11-29)23-31(35)38(47)42-33(14-6-7-20-41)37(46)39-43-32-13-4-5-15-34(32)50-39/h1-5,8-13,15-19,21,31,33,35H,6-7,14,20,22-25,41H2,(H,42,47)/t31-,33-,35-/m0/s1.

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

(3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide has a molecular weight of 695.22 g/mol, XLogP of 6.36, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-(3-phenoxyphenyl)acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24830251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).