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

C35H37ClF3N5O7S — CID 24830413

About (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]acetyl]pyrrolidine-3-carboxamide (PubChem CID 24830413) has the molecular formula C35H37ClF3N5O7S and a molecular weight of 764.22 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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]acetyl]pyrrolidine-3-carboxamide
• PubChem CID: 24830413
• Molecular Formula: C35H37ClF3N5O7S
• Molecular Weight: 764.22 g/mol
• Exact Mass: 763.21
• IUPAC Name: (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]acetyl]pyrrolidine-3-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@H]1CN(C(=O)Cc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)C[C@@H]1OCc1ccc(Cl)cc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C35H37ClF3N5O7S/c36-24-12-8-23(9-13-24)20-50-30-19-44(31(45)17-22-10-14-25(15-11-22)43-52(48,49)21-35(37,38)39)18-26(30)33(47)41-28(6-3-4-16-40)32(46)34-42-27-5-1-2-7-29(27)51-34/h1-2,5,7-15,26,28,30,43H,3-4,6,16-21,40H2,(H,41,47)/t26-,28-,30-/m0/s1
• InChIKey: YHKGXVXIJOJMQM-DNCXPJJSSA-N
• XLogP: 4.87
• TPSA: 173.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.22
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]acetyl]pyrrolidine-3-carboxamide (CID 24830413) is (3S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]acetyl]pyrrolidine-3-carboxamide is NCCCC[C@H](NC(=O)[C@H]1CN(C(=O)Cc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]acetyl]pyrrolidine-3-carboxamide?

The InChIKey is YHKGXVXIJOJMQM-DNCXPJJSSA-N. The full InChI is InChI=1S/C35H37ClF3N5O7S/c36-24-12-8-23(9-13-24)20-50-30-19-44(31(45)17-22-10-14-25(15-11-22)43-52(48,49)21-35(37,38)39)18-26(30)33(47)41-28(6-3-4-16-40)32(46)34-42-27-5-1-2-7-29(27)51-34/h1-2,5,7-15,26,28,30,43H,3-4,6,16-21,40H2,(H,41,47)/t26-,28-,30-/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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]acetyl]pyrrolidine-3-carboxamide has a molecular weight of 764.22 g/mol, XLogP of 4.87, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24830413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).