N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide

C31H36N4O4S — CID 22311433

IUPACN-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide
SMILESCc1ncccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C31H36N4O4S/c1-21-24(16-11-17-32-21)28(37)33-25(18-22-12-7-5-8-13-22)26(36)29(38)35-20-40-31(2,3)27(35)30(39)34(4)19-23-14-9-6-10-15-23/h5-17,25-27,36H,18-20H2,1-4H3,(H,33,37)
InChIKeyRIAFJAVAAKYNAR-UHFFFAOYSA-N
MW560.72 g/mol
LogP3.43
Rot. Bonds9

About N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide

N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 22311433) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID22311433
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC NameN-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide
SMILESCc1ncccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C31H36N4O4S/c1-21-24(16-11-17-32-21)28(37)33-25(18-22-12-7-5-8-13-22)26(36)29(38)35-20-40-31(2,3)27(35)30(39)34(4)19-23-14-9-6-10-15-23/h5-17,25-27,36H,18-20H2,1-4H3,(H,33,37)
InChIKeyRIAFJAVAAKYNAR-UHFFFAOYSA-N
XLogP3.43
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-4-[(4R)-5,5-dimethyl-4-[(N-methylanilino)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 142195160
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide
CID 163964927
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 23396369
(4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 87800979
N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10164510
3-[3-[(2-chlorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10370999
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 10414956
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-enyl)-1,3-thiazolidine-4-carboxamide
CID 44597985
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 23396334
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 147204251
N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 23396531

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide (CID 22311433) is N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide is Cc1ncccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is RIAFJAVAAKYNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-21-24(16-11-17-32-21)28(37)33-25(18-22-12-7-5-8-13-22)26(36)29(38)35-20-40-31(2,3)27(35)30(39)34(4)19-23-14-9-6-10-15-23/h5-17,25-27,36H,18-20H2,1-4H3,(H,33,37).
What are the key properties of N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide?
N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 22311433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).