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

C35H48N6O7S2 — CID 140559687

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

N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 140559687) has the molecular formula C35H48N6O7S2 and a molecular weight of 728.94 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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: N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 140559687
• Molecular Formula: C35H48N6O7S2
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.30
• IUPAC Name: N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: CC(=O)Nc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(C)n3)C2=O)ccc1O
• InChI: InChI=1S/C35H48N6O7S2/c1-22(2)18-40(50(47,48)28-12-13-31(43)30(17-28)36-24(5)42)20-32(44)29(16-26-10-8-7-9-11-26)38-34(45)33(23(3)4)41-15-14-39(35(41)46)19-27-21-49-25(6)37-27/h7-13,17,21-23,29,32-33,43-44H,14-16,18-20H2,1-6H3,(H,36,42)(H,38,45)/t29-,32+,33?/m0/s1
• InChIKey: MHXGWNPFOMSVDF-SIQJLRTJSA-N
• XLogP: 3.81
• TPSA: 172.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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 N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 140559687) is N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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 N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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 N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is CC(=O)Nc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(C)n3)C2=O)ccc1O.

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

The InChIKey is MHXGWNPFOMSVDF-SIQJLRTJSA-N. The full InChI is InChI=1S/C35H48N6O7S2/c1-22(2)18-40(50(47,48)28-12-13-31(43)30(17-28)36-24(5)42)20-32(44)29(16-26-10-8-7-9-11-26)38-34(45)33(23(3)4)41-15-14-39(35(41)46)19-27-21-49-25(6)37-27/h7-13,17,21-23,29,32-33,43-44H,14-16,18-20H2,1-6H3,(H,36,42)(H,38,45)/t29-,32+,33?/m0/s1.

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

N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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 728.94 g/mol, XLogP of 3.81, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(3-acetamido-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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 140559687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).