[(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid

C25H35N5O9S2 — CID 87454402

About [(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid

[(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid (PubChem CID 87454402) has the molecular formula C25H35N5O9S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is [(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid
• PubChem CID: 87454402
• Molecular Formula: C25H35N5O9S2
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.19
• IUPAC Name: [(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(N)(=O)=O)NC(=O)O)S(=O)(=O)c1ccc(/C=N/O)cc1
• InChI: InChI=1S/C25H35N5O9S2/c1-17(2)14-30(41(38,39)20-10-8-19(9-11-20)13-27-35)15-23(31)21(12-18-6-4-3-5-7-18)28-24(32)22(29-25(33)34)16-40(26,36)37/h3-11,13,17,21-23,29,31,35H,12,14-16H2,1-2H3,(H,28,32)(H,33,34)(H2,26,36,37)/b27-13+/t21-,22-,23+/m0/s1
• InChIKey: HPWPPKCTNDAXSB-FPBDUONMSA-N
• XLogP: 0.15
• TPSA: 228.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 [(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid (CID 87454402) is [(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid.

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

The canonical SMILES for [(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(N)(=O)=O)NC(=O)O)S(=O)(=O)c1ccc(/C=N/O)cc1.

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

The InChIKey is HPWPPKCTNDAXSB-FPBDUONMSA-N. The full InChI is InChI=1S/C25H35N5O9S2/c1-17(2)14-30(41(38,39)20-10-8-19(9-11-20)13-27-35)15-23(31)21(12-18-6-4-3-5-7-18)28-24(32)22(29-25(33)34)16-40(26,36)37/h3-11,13,17,21-23,29,31,35H,12,14-16H2,1-2H3,(H,28,32)(H,33,34)(H2,26,36,37)/b27-13+/t21-,22-,23+/m0/s1.

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

[(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid has a molecular weight of 613.72 g/mol, XLogP of 0.15, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamic acid is sourced from PubChem (CID 87454402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).