1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid

C41H57N7O8S — CID 173028804

About 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid

1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid (PubChem CID 173028804) has the molecular formula C41H57N7O8S and a molecular weight of 808.02 g/mol. Its IUPAC name is 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid
• PubChem CID: 173028804
• Molecular Formula: C41H57N7O8S
• Molecular Weight: 808.02 g/mol
• Exact Mass: 807.40
• IUPAC Name: 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid
• SMILES: CCC(c1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(C=NO)cc3)[C@@H](C)CC)C2=O)n1)N(C)C(=O)O
• InChI: InChI=1S/C41H57N7O8S/c1-7-29(5)38(48-22-21-46(40(48)51)26-32-15-12-16-34(43-32)36(8-2)45(6)41(52)53)39(50)44-35(23-30-13-10-9-11-14-30)37(49)27-47(25-28(3)4)57(55,56)33-19-17-31(18-20-33)24-42-54/h9-20,24,28-29,35-38,49,54H,7-8,21-23,25-27H2,1-6H3,(H,44,50)(H,52,53)/t29-,35-,36?,37+,38-/m0/s1
• InChIKey: YMQNIIBMWIJVKT-YHDPDESLSA-N
• XLogP: 5.04
• TPSA: 196.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.02
LogP ≤ 5	5.04
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 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid?

The IUPAC name of 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid (CID 173028804) is 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid.

What is the SMILES notation for 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid?

The canonical SMILES for 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid is CCC(c1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(C=NO)cc3)[C@@H](C)CC)C2=O)n1)N(C)C(=O)O.

What is the InChIKey of 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid?

The InChIKey is YMQNIIBMWIJVKT-YHDPDESLSA-N. The full InChI is InChI=1S/C41H57N7O8S/c1-7-29(5)38(48-22-21-46(40(48)51)26-32-15-12-16-34(43-32)36(8-2)45(6)41(52)53)39(50)44-35(23-30-13-10-9-11-14-30)37(49)27-47(25-28(3)4)57(55,56)33-19-17-31(18-20-33)24-42-54/h9-20,24,28-29,35-38,49,54H,7-8,21-23,25-27H2,1-6H3,(H,44,50)(H,52,53)/t29-,35-,36?,37+,38-/m0/s1.

What are the key properties of 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid?

1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid has a molecular weight of 808.02 g/mol, XLogP of 5.04, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-[(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]-2-oxoimidazolidin-1-yl]methyl]-2-pyridinyl]propyl-methylcarbamic acid is sourced from PubChem (CID 173028804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).