(2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C36H44N6O7S — CID 66890699

About (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

(2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 66890699) has the molecular formula C36H44N6O7S and a molecular weight of 704.85 g/mol. Its IUPAC name is (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 66890699
• Molecular Formula: C36H44N6O7S
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.30
• IUPAC Name: (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: Cc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CC(=O)N(Cc3ccnc(C#N)c3)C2=O)ccc1O
• InChI: InChI=1S/C36H44N6O7S/c1-23(2)19-40(50(48,49)29-11-12-31(43)25(5)15-29)21-32(44)30(17-26-9-7-6-8-10-26)39-35(46)34(24(3)4)42-22-33(45)41(36(42)47)20-27-13-14-38-28(16-27)18-37/h6-16,23-24,30,32,34,43-44H,17,19-22H2,1-5H3,(H,39,46)/t30-,32+,34-/m0/s1
• InChIKey: ODUOIJISYJNXFM-UFLGCHLJSA-N
• XLogP: 3.19
• TPSA: 184.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 66890699) is (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is Cc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CC(=O)N(Cc3ccnc(C#N)c3)C2=O)ccc1O.

What is the InChIKey of (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The InChIKey is ODUOIJISYJNXFM-UFLGCHLJSA-N. The full InChI is InChI=1S/C36H44N6O7S/c1-23(2)19-40(50(48,49)29-11-12-31(43)25(5)15-29)21-32(44)30(17-26-9-7-6-8-10-26)39-35(46)34(24(3)4)42-22-33(45)41(36(42)47)20-27-13-14-38-28(16-27)18-37/h6-16,23-24,30,32,34,43-44H,17,19-22H2,1-5H3,(H,39,46)/t30-,32+,34-/m0/s1.

What are the key properties of (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

(2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 704.85 g/mol, XLogP of 3.19, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(2-cyano-4-pyridinyl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 66890699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).