(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide

C35H50N6O8S3 — CID 66891465

About (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide (PubChem CID 66891465) has the molecular formula C35H50N6O8S3 and a molecular weight of 779.02 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
• PubChem CID: 66891465
• Molecular Formula: C35H50N6O8S3
• Molecular Weight: 779.02 g/mol
• Exact Mass: 778.29
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(CNS(C)(=O)=O)n3)C2=O)cc1
• InChI: InChI=1S/C35H50N6O8S3/c1-24(2)20-40(52(47,48)29-14-12-28(49-5)13-15-29)22-31(42)30(18-26-10-8-7-9-11-26)38-34(43)33(25(3)4)41-17-16-39(35(41)44)21-27-23-50-32(37-27)19-36-51(6,45)46/h7-15,23-25,30-31,33,36,42H,16-22H2,1-6H3,(H,38,43)/t30-,31+,33-/m0/s1
• InChIKey: VJSCDCSDWMFWEE-PZWMIYICSA-N
• XLogP: 2.90
• TPSA: 178.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.02
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide (CID 66891465) is (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(CNS(C)(=O)=O)n3)C2=O)cc1.

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

The InChIKey is VJSCDCSDWMFWEE-PZWMIYICSA-N. The full InChI is InChI=1S/C35H50N6O8S3/c1-24(2)20-40(52(47,48)29-14-12-28(49-5)13-15-29)22-31(42)30(18-26-10-8-7-9-11-26)38-34(43)33(25(3)4)41-17-16-39(35(41)44)21-27-23-50-32(37-27)19-36-51(6,45)46/h7-15,23-25,30-31,33,36,42H,16-22H2,1-6H3,(H,38,43)/t30-,31+,33-/m0/s1.

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide has a molecular weight of 779.02 g/mol, XLogP of 2.90, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methanesulfonamidomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide is sourced from PubChem (CID 66891465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).