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

C26H35N5O8S — CID 173082983

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

[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid (PubChem CID 173082983) has the molecular formula C26H35N5O8S and a molecular weight of 577.66 g/mol. Its IUPAC name is [(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
• PubChem CID: 173082983
• Molecular Formula: C26H35N5O8S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.22
• IUPAC Name: [(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)O)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C26H35N5O8S/c1-17(2)15-31(40(38,39)20-10-8-19(9-11-20)14-28-37)16-23(32)21(12-18-6-4-3-5-7-18)29-25(34)22(13-24(27)33)30-26(35)36/h3-11,14,17,21-23,30,32,37H,12-13,15-16H2,1-2H3,(H2,27,33)(H,29,34)(H,35,36)/t21-,22-,23+/m0/s1
• InChIKey: XOOYYWDLVAMQHN-RJGXRXQPSA-N
• XLogP: 0.74
• TPSA: 211.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	6
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)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid (CID 173082983) is [(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid.

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

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

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

The InChIKey is XOOYYWDLVAMQHN-RJGXRXQPSA-N. The full InChI is InChI=1S/C26H35N5O8S/c1-17(2)15-31(40(38,39)20-10-8-19(9-11-20)14-28-37)16-23(32)21(12-18-6-4-3-5-7-18)29-25(34)22(13-24(27)33)30-26(35)36/h3-11,14,17,21-23,30,32,37H,12-13,15-16H2,1-2H3,(H2,27,33)(H,29,34)(H,35,36)/t21-,22-,23+/m0/s1.

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

[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid has a molecular weight of 577.66 g/mol, XLogP of 0.74, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid is sourced from PubChem (CID 173082983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).