[6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid

C39H53N7O8S — CID 173082876

About [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid

[6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid (PubChem CID 173082876) has the molecular formula C39H53N7O8S and a molecular weight of 779.96 g/mol. Its IUPAC name is [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid
• PubChem CID: 173082876
• Molecular Formula: C39H53N7O8S
• Molecular Weight: 779.96 g/mol
• Exact Mass: 779.37
• IUPAC Name: [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C=NO)cc1)N1CCN(Cc2cccc(CN(C)C(=O)O)n2)C1=O
• InChI: InChI=1S/C39H53N7O8S/c1-6-28(4)36(46-20-19-44(38(46)49)25-32-14-10-13-31(41-32)24-43(5)39(50)51)37(48)42-34(21-29-11-8-7-9-12-29)35(47)26-45(23-27(2)3)55(53,54)33-17-15-30(16-18-33)22-40-52/h7-18,22,27-28,34-36,47,52H,6,19-21,23-26H2,1-5H3,(H,42,48)(H,50,51)/t28-,34-,35-,36-/m0/s1
• InChIKey: ABSKEQMUHODZCD-KNNPLYPDSA-N
• XLogP: 4.09
• TPSA: 196.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.96
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
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 [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid?

The IUPAC name of [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid (CID 173082876) is [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid.

What is the SMILES notation for [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid?

The canonical SMILES for [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C=NO)cc1)N1CCN(Cc2cccc(CN(C)C(=O)O)n2)C1=O.

What is the InChIKey of [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid?

The InChIKey is ABSKEQMUHODZCD-KNNPLYPDSA-N. The full InChI is InChI=1S/C39H53N7O8S/c1-6-28(4)36(46-20-19-44(38(46)49)25-32-14-10-13-31(41-32)24-43(5)39(50)51)37(48)42-34(21-29-11-8-7-9-12-29)35(47)26-45(23-27(2)3)55(53,54)33-17-15-30(16-18-33)22-40-52/h7-18,22,27-28,34-36,47,52H,6,19-21,23-26H2,1-5H3,(H,42,48)(H,50,51)/t28-,34-,35-,36-/m0/s1.

What are the key properties of [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid?

[6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid has a molecular weight of 779.96 g/mol, XLogP of 4.09, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]methyl-methylcarbamic acid is sourced from PubChem (CID 173082876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).