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

C29H42N4O7S — CID 173028881

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

[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 173028881) has the molecular formula C29H42N4O7S and a molecular weight of 590.74 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-oxobutan-2-yl]-methylcarbamic 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-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 173028881
• Molecular Formula: C29H42N4O7S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.28
• 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-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C29H42N4O7S/c1-20(2)18-33(41(39,40)23-14-12-22(13-15-23)17-30-38)19-25(34)24(16-21-10-8-7-9-11-21)31-27(35)26(29(3,4)5)32(6)28(36)37/h7-15,17,20,24-26,34,38H,16,18-19H2,1-6H3,(H,31,35)(H,36,37)/t24-,25-,26+/m0/s1
• InChIKey: XFIIQVZQCJTCNZ-KKUQBAQOSA-N
• XLogP: 3.25
• TPSA: 159.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
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-oxobutan-2-yl]-methylcarbamic 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-oxobutan-2-yl]-methylcarbamic acid (CID 173028881) is [(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic 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-oxobutan-2-yl]-methylcarbamic 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-oxobutan-2-yl]-methylcarbamic acid is CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)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-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is XFIIQVZQCJTCNZ-KKUQBAQOSA-N. The full InChI is InChI=1S/C29H42N4O7S/c1-20(2)18-33(41(39,40)23-14-12-22(13-15-23)17-30-38)19-25(34)24(16-21-10-8-7-9-11-21)31-27(35)26(29(3,4)5)32(6)28(36)37/h7-15,17,20,24-26,34,38H,16,18-19H2,1-6H3,(H,31,35)(H,36,37)/t24-,25-,26+/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-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 590.74 g/mol, XLogP of 3.25, 13 rotatable bonds, 4 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-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 173028881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).