(2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C36H49N7O7S2 — CID 173028896

About (2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

(2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 173028896) has the molecular formula C36H49N7O7S2 and a molecular weight of 755.96 g/mol. Its IUPAC name is (2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 173028896
• Molecular Formula: C36H49N7O7S2
• Molecular Weight: 755.96 g/mol
• Exact Mass: 755.31
• IUPAC Name: (2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CC(=O)N(Cc2csc(CN(C)C)n2)C1=O)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C36H49N7O7S2/c1-24(2)18-41(52(49,50)29-14-12-27(13-15-29)17-37-48)20-31(44)30(16-26-10-8-7-9-11-26)39-35(46)34(25(3)4)43-22-33(45)42(36(43)47)19-28-23-51-32(38-28)21-40(5)6/h7-15,17,23-25,30-31,34,44,48H,16,18-22H2,1-6H3,(H,39,46)/t30-,31+,34-/m0/s1
• InChIKey: OASYSJOIZYSYMG-HHMOXRITSA-N
• XLogP: 3.24
• TPSA: 176.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.96
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 (2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 173028896) is (2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

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

The canonical SMILES for (2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CC(=O)N(Cc2csc(CN(C)C)n2)C1=O)S(=O)(=O)c1ccc(C=NO)cc1.

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

The InChIKey is OASYSJOIZYSYMG-HHMOXRITSA-N. The full InChI is InChI=1S/C36H49N7O7S2/c1-24(2)18-41(52(49,50)29-14-12-27(13-15-29)17-37-48)20-31(44)30(16-26-10-8-7-9-11-26)39-35(46)34(25(3)4)43-22-33(45)42(36(43)47)19-28-23-51-32(38-28)21-40(5)6/h7-15,17,23-25,30-31,34,44,48H,16,18-22H2,1-6H3,(H,39,46)/t30-,31+,34-/m0/s1.

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

(2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 755.96 g/mol, XLogP of 3.24, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 173028896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).