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

C34H48N6O7S2 — CID 66891909

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

(2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide (PubChem CID 66891909) has the molecular formula C34H48N6O7S2 and a molecular weight of 716.93 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
• PubChem CID: 66891909
• Molecular Formula: C34H48N6O7S2
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.30
• IUPAC Name: (2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide
• SMILES: COCc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(O)c(N)c3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C34H48N6O7S2/c1-22(2)17-39(49(45,46)26-11-12-29(41)27(35)16-26)19-30(42)28(15-24-9-7-6-8-10-24)37-33(43)32(23(3)4)40-14-13-38(34(40)44)18-25-21-48-31(36-25)20-47-5/h6-12,16,21-23,28,30,32,41-42H,13-15,17-20,35H2,1-5H3,(H,37,43)/t28-,30-,32-/m0/s1
• InChIKey: CZPVVAMUCIYTFO-LVCXIWIQSA-N
• XLogP: 3.27
• TPSA: 178.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide (CID 66891909) is (2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide.

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

The canonical SMILES for (2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide is COCc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(O)c(N)c3)C(C)C)C2=O)cs1.

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

The InChIKey is CZPVVAMUCIYTFO-LVCXIWIQSA-N. The full InChI is InChI=1S/C34H48N6O7S2/c1-22(2)17-39(49(45,46)26-11-12-29(41)27(35)16-26)19-30(42)28(15-24-9-7-6-8-10-24)37-33(43)32(23(3)4)40-14-13-38(34(40)44)18-25-21-48-31(36-25)20-47-5/h6-12,16,21-23,28,30,32,41-42H,13-15,17-20,35H2,1-5H3,(H,37,43)/t28-,30-,32-/m0/s1.

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

(2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide has a molecular weight of 716.93 g/mol, XLogP of 3.27, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-4-[(3-amino-4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylbutanamide is sourced from PubChem (CID 66891909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).