N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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

C34H48N6O6S2 — CID 140559362

About N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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

N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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 140559362) has the molecular formula C34H48N6O6S2 and a molecular weight of 700.93 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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: N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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: 140559362
• Molecular Formula: C34H48N6O6S2
• Molecular Weight: 700.93 g/mol
• Exact Mass: 700.31
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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: CNc1cc(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/C34H48N6O6S2/c1-22(2)18-39(48(45,46)27-12-13-30(41)28(17-27)35-6)20-31(42)29(16-25-10-8-7-9-11-25)37-33(43)32(23(3)4)40-15-14-38(34(40)44)19-26-21-47-24(5)36-26/h7-13,17,21-23,29,31-32,35,41-42H,14-16,18-20H2,1-6H3,(H,37,43)/t29-,31+,32?/m0/s1
• InChIKey: YVEXBUPMYHYDMC-SPZQRESQSA-N
• XLogP: 3.90
• TPSA: 155.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.93
LogP ≤ 5	3.90
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)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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 N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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 140559362) is N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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 N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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 N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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 CNc1cc(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)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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 YVEXBUPMYHYDMC-SPZQRESQSA-N. The full InChI is InChI=1S/C34H48N6O6S2/c1-22(2)18-39(48(45,46)27-12-13-30(41)28(17-27)35-6)20-31(42)29(16-25-10-8-7-9-11-25)37-33(43)32(23(3)4)40-15-14-38(34(40)44)19-26-21-47-24(5)36-26/h7-13,17,21-23,29,31-32,35,41-42H,14-16,18-20H2,1-6H3,(H,37,43)/t29-,31+,32?/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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?

N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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 700.93 g/mol, XLogP of 3.90, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(methylamino)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 140559362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).