(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C42H54N6O5S — CID 176906307

About (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176906307) has the molecular formula C42H54N6O5S and a molecular weight of 755.00 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176906307
• Molecular Formula: C42H54N6O5S
• Molecular Weight: 755.00 g/mol
• Exact Mass: 754.39
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(O)ccc1-c1ncc(CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cn1
• InChI: InChI=1S/C42H54N6O5S/c1-26-20-32(49)18-19-34(26)39-43-22-29(23-44-39)12-10-8-7-9-11-13-36(51)47-38(42(4,5)6)41(53)48-24-33(50)21-35(48)40(52)46-27(2)30-14-16-31(17-15-30)37-28(3)45-25-54-37/h14-20,22-23,25,27,33,35,38,49-50H,7-13,21,24H2,1-6H3,(H,46,52)(H,47,51)/t27-,33+,35-,38+/m0/s1
• InChIKey: GDZJMBYTPFLWKE-YIHGVQSWSA-N
• XLogP: 6.84
• TPSA: 157.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.00
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176906307) is (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(O)ccc1-c1ncc(CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cn1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GDZJMBYTPFLWKE-YIHGVQSWSA-N. The full InChI is InChI=1S/C42H54N6O5S/c1-26-20-32(49)18-19-34(26)39-43-22-29(23-44-39)12-10-8-7-9-11-13-36(51)47-38(42(4,5)6)41(53)48-24-33(50)21-35(48)40(52)46-27(2)30-14-16-31(17-15-30)37-28(3)45-25-54-37/h14-20,22-23,25,27,33,35,38,49-50H,7-13,21,24H2,1-6H3,(H,46,52)(H,47,51)/t27-,33+,35-,38+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 755.00 g/mol, XLogP of 6.84, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176906307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).