(2S)-N-[(2S,3S)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

C34H48N6O8S3 — CID 66890919

About (2S)-N-[(2S,3S)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 66890919) has the molecular formula C34H48N6O8S3 and a molecular weight of 764.99 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 66890919
• Molecular Formula: C34H48N6O8S3
• Molecular Weight: 764.99 g/mol
• Exact Mass: 764.27
• IUPAC Name: (2S)-N-[(2S,3S)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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(NS(C)(=O)=O)c3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C34H48N6O8S3/c1-22(2)18-39(51(47,48)27-12-13-30(41)29(17-27)37-50(6,45)46)20-31(42)28(16-25-10-8-7-9-11-25)36-33(43)32(23(3)4)40-15-14-38(34(40)44)19-26-21-49-24(5)35-26/h7-13,17,21-23,28,31-32,37,41-42H,14-16,18-20H2,1-6H3,(H,36,43)/t28-,31-,32-/m0/s1
• InChIKey: XACXKIDYYWDWEC-MHDHXZMLSA-N
• XLogP: 3.23
• TPSA: 189.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.99
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 66890919) is (2S)-N-[(2S,3S)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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(NS(C)(=O)=O)c3)C(C)C)C2=O)cs1.

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

The InChIKey is XACXKIDYYWDWEC-MHDHXZMLSA-N. The full InChI is InChI=1S/C34H48N6O8S3/c1-22(2)18-39(51(47,48)27-12-13-30(41)29(17-27)37-50(6,45)46)20-31(42)28(16-25-10-8-7-9-11-25)36-33(43)32(23(3)4)40-15-14-38(34(40)44)19-26-21-49-24(5)35-26/h7-13,17,21-23,28,31-32,37,41-42H,14-16,18-20H2,1-6H3,(H,36,43)/t28-,31-,32-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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 764.99 g/mol, XLogP of 3.23, 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)-3-hydroxy-4-[[4-hydroxy-3-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-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 66890919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).