(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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

C38H49N7O8S3 — CID 66891544

About (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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 66891544) has the molecular formula C38H49N7O8S3 and a molecular weight of 828.05 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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: 66891544
• Molecular Formula: C38H49N7O8S3
• Molecular Weight: 828.05 g/mol
• Exact Mass: 827.28
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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(=O)(=O)c4cccnc4)c3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C38H49N7O8S3/c1-25(2)21-44(56(52,53)30-13-14-34(46)33(19-30)42-55(50,51)31-12-9-15-39-20-31)23-35(47)32(18-28-10-7-6-8-11-28)41-37(48)36(26(3)4)45-17-16-43(38(45)49)22-29-24-54-27(5)40-29/h6-15,19-20,24-26,32,35-36,42,46-47H,16-18,21-23H2,1-5H3,(H,41,48)/t32-,35+,36-/m0/s1
• InChIKey: HQYUWGNVORAARI-FVMJKZGTSA-N
• XLogP: 4.05
• TPSA: 202.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.05
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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 66891544) is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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(=O)(=O)c4cccnc4)c3)C(C)C)C2=O)cs1.

What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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 HQYUWGNVORAARI-FVMJKZGTSA-N. The full InChI is InChI=1S/C38H49N7O8S3/c1-25(2)21-44(56(52,53)30-13-14-34(46)33(19-30)42-55(50,51)31-12-9-15-39-20-31)23-35(47)32(18-28-10-7-6-8-11-28)41-37(48)36(26(3)4)45-17-16-43(38(45)49)22-29-24-54-27(5)40-29/h6-15,19-20,24-26,32,35-36,42,46-47H,16-18,21-23H2,1-5H3,(H,41,48)/t32-,35+,36-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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 828.05 g/mol, XLogP of 4.05, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)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 66891544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).