(2S)-N-[(2S,3S)-4-[(3-fluoro-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

C33H44FN5O6S2 — CID 66891837

About (2S)-N-[(2S,3S)-4-[(3-fluoro-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

(2S)-N-[(2S,3S)-4-[(3-fluoro-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 66891837) has the molecular formula C33H44FN5O6S2 and a molecular weight of 689.88 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[(3-fluoro-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: (2S)-N-[(2S,3S)-4-[(3-fluoro-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: 66891837
• Molecular Formula: C33H44FN5O6S2
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.27
• IUPAC Name: (2S)-N-[(2S,3S)-4-[(3-fluoro-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: Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(O)c(F)c3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C33H44FN5O6S2/c1-21(2)17-38(47(44,45)26-11-12-29(40)27(34)16-26)19-30(41)28(15-24-9-7-6-8-10-24)36-32(42)31(22(3)4)39-14-13-37(33(39)43)18-25-20-46-23(5)35-25/h6-12,16,20-22,28,30-31,40-41H,13-15,17-19H2,1-5H3,(H,36,42)/t28-,30-,31-/m0/s1
• InChIKey: UGMKTGFYNPUFPM-ASVWTAOFSA-N
• XLogP: 3.99
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[(3-fluoro-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 (2S)-N-[(2S,3S)-4-[(3-fluoro-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 66891837) is (2S)-N-[(2S,3S)-4-[(3-fluoro-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 (2S)-N-[(2S,3S)-4-[(3-fluoro-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 (2S)-N-[(2S,3S)-4-[(3-fluoro-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 Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(O)c(F)c3)C(C)C)C2=O)cs1.

What is the InChIKey of (2S)-N-[(2S,3S)-4-[(3-fluoro-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 UGMKTGFYNPUFPM-ASVWTAOFSA-N. The full InChI is InChI=1S/C33H44FN5O6S2/c1-21(2)17-38(47(44,45)26-11-12-29(40)27(34)16-26)19-30(41)28(15-24-9-7-6-8-10-24)36-32(42)31(22(3)4)39-14-13-37(33(39)43)18-25-20-46-23(5)35-25/h6-12,16,20-22,28,30-31,40-41H,13-15,17-19H2,1-5H3,(H,36,42)/t28-,30-,31-/m0/s1.

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

(2S)-N-[(2S,3S)-4-[(3-fluoro-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 689.88 g/mol, XLogP of 3.99, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-4-[(3-fluoro-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 66891837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).