N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)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

C34H46FN5O6S2 — CID 140559281

About N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)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-[(5-fluoro-4-hydroxy-2-methylphenyl)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 140559281) has the molecular formula C34H46FN5O6S2 and a molecular weight of 703.90 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)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-[(5-fluoro-4-hydroxy-2-methylphenyl)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: 140559281
• Molecular Formula: C34H46FN5O6S2
• Molecular Weight: 703.90 g/mol
• Exact Mass: 703.29
• IUPAC Name: N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)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: Cc1nc(CN2CCN(C(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3cc(F)c(O)cc3C)C(C)C)C2=O)cs1
• InChI: InChI=1S/C34H46FN5O6S2/c1-21(2)17-39(48(45,46)31-16-27(35)29(41)14-23(31)5)19-30(42)28(15-25-10-8-7-9-11-25)37-33(43)32(22(3)4)40-13-12-38(34(40)44)18-26-20-47-24(6)36-26/h7-11,14,16,20-22,28,30,32,41-42H,12-13,15,17-19H2,1-6H3,(H,37,43)/t28-,30+,32?/m0/s1
• InChIKey: LEYSWABLDNKSIT-LCOHPWJPSA-N
• XLogP: 4.30
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.90
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)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-[(5-fluoro-4-hydroxy-2-methylphenyl)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 140559281) is N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)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-[(5-fluoro-4-hydroxy-2-methylphenyl)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-[(5-fluoro-4-hydroxy-2-methylphenyl)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 Cc1nc(CN2CCN(C(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3cc(F)c(O)cc3C)C(C)C)C2=O)cs1.

What is the InChIKey of N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)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 LEYSWABLDNKSIT-LCOHPWJPSA-N. The full InChI is InChI=1S/C34H46FN5O6S2/c1-21(2)17-39(48(45,46)31-16-27(35)29(41)14-23(31)5)19-30(42)28(15-25-10-8-7-9-11-25)37-33(43)32(22(3)4)40-13-12-38(34(40)44)18-26-20-47-24(6)36-26/h7-11,14,16,20-22,28,30,32,41-42H,12-13,15,17-19H2,1-6H3,(H,37,43)/t28-,30+,32?/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)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-[(5-fluoro-4-hydroxy-2-methylphenyl)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 703.90 g/mol, XLogP of 4.30, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(5-fluoro-4-hydroxy-2-methylphenyl)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 140559281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).