(2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide

C38H51N7O7S — CID 91519012

About (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 91519012) has the molecular formula C38H51N7O7S and a molecular weight of 749.94 g/mol. Its IUPAC name is (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 91519012
• Molecular Formula: C38H51N7O7S
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.36
• IUPAC Name: (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1)N1CCN(Cc2cccc(C(N)=NO)c2)C1=O
• InChI: InChI=1S/C38H51N7O7S/c1-5-27(4)35(45-19-18-43(38(45)48)24-30-12-9-13-31(20-30)36(39)42-50)37(47)41-33(21-28-10-7-6-8-11-28)34(46)25-44(23-26(2)3)53(51,52)32-16-14-29(15-17-32)22-40-49/h6-17,20,26-27,33-35,46,50H,5,18-19,21-25H2,1-4H3,(H2,39,42)(H,41,47)/t27-,33-,34+,35-/m0/s1
• InChIKey: ORSKTOXVXGGFBD-CXRNIHMRSA-N
• XLogP: 4.14
• TPSA: 198.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide (CID 91519012) is (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1)N1CCN(Cc2cccc(C(N)=NO)c2)C1=O.

What is the InChIKey of (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The InChIKey is ORSKTOXVXGGFBD-CXRNIHMRSA-N. The full InChI is InChI=1S/C38H51N7O7S/c1-5-27(4)35(45-19-18-43(38(45)48)24-30-12-9-13-31(20-30)36(39)42-50)37(47)41-33(21-28-10-7-6-8-11-28)34(46)25-44(23-26(2)3)53(51,52)32-16-14-29(15-17-32)22-40-49/h6-17,20,26-27,33-35,46,50H,5,18-19,21-25H2,1-4H3,(H2,39,42)(H,41,47)/t27-,33-,34+,35-/m0/s1.

What are the key properties of (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 749.94 g/mol, XLogP of 4.14, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 91519012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).