(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide

C35H47N5O9S2 — CID 91492055

About (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide (PubChem CID 91492055) has the molecular formula C35H47N5O9S2 and a molecular weight of 745.92 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
• PubChem CID: 91492055
• Molecular Formula: C35H47N5O9S2
• Molecular Weight: 745.92 g/mol
• Exact Mass: 745.28
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
• SMILES: COc1ccc(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc([N+](=O)[O-])c3OC)C2=O)c(CC(C)C)c1
• InChI: InChI=1S/C35H47N5O9S2/c1-22(2)16-25-18-27(48-5)12-13-30(25)51(46,47)36-19-29(41)28(17-24-10-8-7-9-11-24)37-33(42)31(23(3)4)39-15-14-38(35(39)43)20-26-21-50-34(40(44)45)32(26)49-6/h7-13,18,21-23,28-29,31,36,41H,14-17,19-20H2,1-6H3,(H,37,42)/t28-,29+,31-/m0/s1
• InChIKey: GJDOIADISGDWBP-FLBADVGZSA-N
• XLogP: 4.20
• TPSA: 180.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.92
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide (CID 91492055) is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide is COc1ccc(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc([N+](=O)[O-])c3OC)C2=O)c(CC(C)C)c1.

What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?

The InChIKey is GJDOIADISGDWBP-FLBADVGZSA-N. The full InChI is InChI=1S/C35H47N5O9S2/c1-22(2)16-25-18-27(48-5)12-13-30(25)51(46,47)36-19-29(41)28(17-24-10-8-7-9-11-24)37-33(42)31(23(3)4)39-15-14-38(35(39)43)20-26-21-50-34(40(44)45)32(26)49-6/h7-13,18,21-23,28-29,31,36,41H,14-17,19-20H2,1-6H3,(H,37,42)/t28-,29+,31-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide has a molecular weight of 745.92 g/mol, XLogP of 4.20, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[(4-methoxy-5-nitrothiophen-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide is sourced from PubChem (CID 91492055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).