(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

C37H50N8O8S3 — CID 66891439

About (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 66891439) has the molecular formula C37H50N8O8S3 and a molecular weight of 831.06 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 66891439
• Molecular Formula: C37H50N8O8S3
• Molecular Weight: 831.06 g/mol
• Exact Mass: 830.29
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(O)c(NS(=O)(=O)c4cn(C)cn4)c3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C37H50N8O8S3/c1-24(2)18-44(56(52,53)29-12-13-32(46)31(17-29)41-55(50,51)34-21-42(6)23-38-34)20-33(47)30(16-27-10-8-7-9-11-27)40-36(48)35(25(3)4)45-15-14-43(37(45)49)19-28-22-54-26(5)39-28/h7-13,17,21-25,30,33,35,41,46-47H,14-16,18-20H2,1-6H3,(H,40,48)/t30-,33+,35-/m0/s1
• InChIKey: ZSKOWLMHDRYAEY-LYEZUSGXSA-N
• XLogP: 3.39
• TPSA: 207.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.06
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 66891439) is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(O)c(NS(=O)(=O)c4cn(C)cn4)c3)C(C)C)C2=O)cs1.

What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The InChIKey is ZSKOWLMHDRYAEY-LYEZUSGXSA-N. The full InChI is InChI=1S/C37H50N8O8S3/c1-24(2)18-44(56(52,53)29-12-13-32(46)31(17-29)41-55(50,51)34-21-42(6)23-38-34)20-33(47)30(16-27-10-8-7-9-11-27)40-36(48)35(25(3)4)45-15-14-43(37(45)49)19-28-22-54-26(5)39-28/h7-13,17,21-25,30,33,35,41,46-47H,14-16,18-20H2,1-6H3,(H,40,48)/t30-,33+,35-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 831.06 g/mol, XLogP of 3.39, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 66891439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).