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

C35H47N5O5S2 — CID 66889028

About (2S)-N-[(2S,3S)-4-[(4-ethenylphenyl)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-[(4-ethenylphenyl)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 66889028) has the molecular formula C35H47N5O5S2 and a molecular weight of 681.93 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[(4-ethenylphenyl)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-[(4-ethenylphenyl)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: 66889028
• Molecular Formula: C35H47N5O5S2
• Molecular Weight: 681.93 g/mol
• Exact Mass: 681.30
• IUPAC Name: (2S)-N-[(2S,3S)-4-[(4-ethenylphenyl)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: C=Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)cc1
• InChI: InChI=1S/C35H47N5O5S2/c1-7-27-13-15-30(16-14-27)47(44,45)39(20-24(2)3)22-32(41)31(19-28-11-9-8-10-12-28)37-34(42)33(25(4)5)40-18-17-38(35(40)43)21-29-23-46-26(6)36-29/h7-16,23-25,31-33,41H,1,17-22H2,2-6H3,(H,37,42)/t31-,32-,33-/m0/s1
• InChIKey: SJTROPKIQZVOHY-ZDCRTTOTSA-N
• XLogP: 4.79
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.93
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[(4-ethenylphenyl)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-[(4-ethenylphenyl)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 66889028) is (2S)-N-[(2S,3S)-4-[(4-ethenylphenyl)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-[(4-ethenylphenyl)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-[(4-ethenylphenyl)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 C=Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)cc1.

What is the InChIKey of (2S)-N-[(2S,3S)-4-[(4-ethenylphenyl)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 SJTROPKIQZVOHY-ZDCRTTOTSA-N. The full InChI is InChI=1S/C35H47N5O5S2/c1-7-27-13-15-30(16-14-27)47(44,45)39(20-24(2)3)22-32(41)31(19-28-11-9-8-10-12-28)37-34(42)33(25(4)5)40-18-17-38(35(40)43)21-29-23-46-26(6)36-29/h7-16,23-25,31-33,41H,1,17-22H2,2-6H3,(H,37,42)/t31-,32-,33-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-4-[(4-ethenylphenyl)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-[(4-ethenylphenyl)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 681.93 g/mol, XLogP of 4.79, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-4-[(4-ethenylphenyl)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 66889028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).