[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid

C35H46N4O7S — CID 173028297

About [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid

[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid (PubChem CID 173028297) has the molecular formula C35H46N4O7S and a molecular weight of 666.84 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid
• PubChem CID: 173028297
• Molecular Formula: C35H46N4O7S
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.31
• IUPAC Name: [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)CCc1ccccc1)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C35H46N4O7S/c1-25(2)23-39(47(45,46)29-17-15-28(16-18-29)22-36-44)24-31(40)30(21-27-13-9-6-10-14-27)37-33(41)32(38-34(42)43)35(3,4)20-19-26-11-7-5-8-12-26/h5-18,22,25,30-32,38,40,44H,19-21,23-24H2,1-4H3,(H,37,41)(H,42,43)/t30-,31-,32+/m0/s1
• InChIKey: PIDMAFKXDRCRQA-OWHBQTKESA-N
• XLogP: 4.53
• TPSA: 168.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid (CID 173028297) is [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid is CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)CCc1ccccc1)S(=O)(=O)c1ccc(C=NO)cc1.

What is the InChIKey of [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid?

The InChIKey is PIDMAFKXDRCRQA-OWHBQTKESA-N. The full InChI is InChI=1S/C35H46N4O7S/c1-25(2)23-39(47(45,46)29-17-15-28(16-18-29)22-36-44)24-31(40)30(21-27-13-9-6-10-14-27)37-33(41)32(38-34(42)43)35(3,4)20-19-26-11-7-5-8-12-26/h5-18,22,25,30-32,38,40,44H,19-21,23-24H2,1-4H3,(H,37,41)(H,42,43)/t30-,31-,32+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid?

[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid has a molecular weight of 666.84 g/mol, XLogP of 4.53, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxo-5-phenylpentan-2-yl]carbamic acid is sourced from PubChem (CID 173028297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).