[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid

C27H38N4O9S2 — CID 173083016

About [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 173083016) has the molecular formula C27H38N4O9S2 and a molecular weight of 626.75 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]-4-methylsulfonyl-1-oxobutan-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]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 173083016
• Molecular Formula: C27H38N4O9S2
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.21
• IUPAC Name: [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)O)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C27H38N4O9S2/c1-19(2)17-31(42(39,40)22-11-9-21(10-12-22)16-28-36)18-25(32)24(15-20-7-5-4-6-8-20)29-26(33)23(30-27(34)35)13-14-41(3,37)38/h4-12,16,19,23-25,30,32,36H,13-15,17-18H2,1-3H3,(H,29,33)(H,34,35)/t23-,24-,25-/m0/s1
• InChIKey: UIBHWWKSXWFCJF-SDHOMARFSA-N
• XLogP: 1.30
• TPSA: 202.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
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 [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-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]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid (CID 173083016) is [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-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]-4-methylsulfonyl-1-oxobutan-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]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid is CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)O)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]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is UIBHWWKSXWFCJF-SDHOMARFSA-N. The full InChI is InChI=1S/C27H38N4O9S2/c1-19(2)17-31(42(39,40)22-11-9-21(10-12-22)16-28-36)18-25(32)24(15-20-7-5-4-6-8-20)29-26(33)23(30-27(34)35)13-14-41(3,37)38/h4-12,16,19,23-25,30,32,36H,13-15,17-18H2,1-3H3,(H,29,33)(H,34,35)/t23-,24-,25-/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]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 626.75 g/mol, XLogP of 1.30, 16 rotatable bonds, 5 hydrogen bond donors, and 9 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]-4-methylsulfonyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 173083016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).