(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C36H48FN5O6S — CID 87193381

About (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 87193381) has the molecular formula C36H48FN5O6S and a molecular weight of 697.87 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 87193381
• Molecular Formula: C36H48FN5O6S
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.33
• IUPAC Name: (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1cccc(F)c1)C(C)(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1
• InChI: InChI=1S/C36H48FN5O6S/c1-25(2)23-42(49(47,48)30-16-14-27(15-17-30)21-39-46)24-32(43)31(19-26-10-7-6-8-11-26)40-35(45)34(36(3,4)5)41-33(44)22-38-20-28-12-9-13-29(37)18-28/h6-18,21,25,31-32,34,38,43,46H,19-20,22-24H2,1-5H3,(H,40,45)(H,41,44)/b39-21+/t31-,32+,34+/m0/s1
• InChIKey: HADZANADRJVJNN-MLANHYEYSA-N
• XLogP: 3.69
• TPSA: 160.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 87193381) is (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1cccc(F)c1)C(C)(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1.

What is the InChIKey of (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The InChIKey is HADZANADRJVJNN-MLANHYEYSA-N. The full InChI is InChI=1S/C36H48FN5O6S/c1-25(2)23-42(49(47,48)30-16-14-27(15-17-30)21-39-46)24-32(43)31(19-26-10-7-6-8-11-26)40-35(45)34(36(3,4)5)41-33(44)22-38-20-28-12-9-13-29(37)18-28/h6-18,21,25,31-32,34,38,43,46H,19-20,22-24H2,1-5H3,(H,40,45)(H,41,44)/b39-21+/t31-,32+,34+/m0/s1.

What are the key properties of (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 697.87 g/mol, XLogP of 3.69, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 87193381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).