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

C28H40N4O7S — CID 173083011

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

[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 173083011) has the molecular formula C28H40N4O7S and a molecular weight of 576.72 g/mol. Its IUPAC name is [(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 173083011
• Molecular Formula: C28H40N4O7S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.26
• IUPAC Name: [(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C28H40N4O7S/c1-5-20(4)26(31-28(35)36)27(34)30-24(15-21-9-7-6-8-10-21)25(33)18-32(17-19(2)3)40(38,39)23-13-11-22(12-14-23)16-29-37/h6-14,16,19-20,24-26,31,33,37H,5,15,17-18H2,1-4H3,(H,30,34)(H,35,36)/t20-,24-,25+,26-/m0/s1
• InChIKey: NFKYHEPDKVHWSH-JTMVAAEOSA-N
• XLogP: 2.91
• TPSA: 168.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	2.91
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,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (CID 173083011) is [(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.

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

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

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

The InChIKey is NFKYHEPDKVHWSH-JTMVAAEOSA-N. The full InChI is InChI=1S/C28H40N4O7S/c1-5-20(4)26(31-28(35)36)27(34)30-24(15-21-9-7-6-8-10-21)25(33)18-32(17-19(2)3)40(38,39)23-13-11-22(12-14-23)16-29-37/h6-14,16,19-20,24-26,31,33,37H,5,15,17-18H2,1-4H3,(H,30,34)(H,35,36)/t20-,24-,25+,26-/m0/s1.

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

[(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 576.72 g/mol, XLogP of 2.91, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 173083011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).