3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C40H47N5O6S — CID 70248447

IUPAC3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)COc2cccc3ncccc23)C(C)C)CSC1(C)C
InChIInChI=1S/C40H47N5O6S/c1-25(2)34(44-33(46)23-51-32-19-11-18-30-29(32)17-12-20-41-30)37(48)43-31(21-27-14-7-6-8-15-27)35(47)39(50)45-24-52-40(4,5)36(45)38(49)42-22-28-16-10-9-13-26(28)3/h6-20,25,31,34-36,47H,21-24H2,1-5H3,(H,42,49)(H,43,48)(H,44,46)/t31-,34?,35-,36?/m0/s1
InChIKeyLSFZWFJJKLYTSF-VFHFSYKRSA-N
MW725.91 g/mol
LogP4.15
Rot. Bonds14

About 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 70248447) has the molecular formula C40H47N5O6S and a molecular weight of 725.91 g/mol. Its IUPAC name is 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID70248447
Molecular FormulaC40H47N5O6S
Molecular Weight725.91 g/mol
Exact Mass725.32
IUPAC Name3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)COc2cccc3ncccc23)C(C)C)CSC1(C)C
InChIInChI=1S/C40H47N5O6S/c1-25(2)34(44-33(46)23-51-32-19-11-18-30-29(32)17-12-20-41-30)37(48)43-31(21-27-14-7-6-8-15-27)35(47)39(50)45-24-52-40(4,5)36(45)38(49)42-22-28-16-10-9-13-26(28)3/h6-20,25,31,34-36,47H,21-24H2,1-5H3,(H,42,49)(H,43,48)(H,44,46)/t31-,34?,35-,36?/m0/s1
InChIKeyLSFZWFJJKLYTSF-VFHFSYKRSA-N
XLogP4.15
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.91
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 16727978
3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 71215495
N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
CID 16727976
N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 58805301
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 59968317
(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 139771788
(4S)-3-[(2S,3S)-2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10230016
3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 69423868
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514783
ethyl N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59968318
3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682373
(4S)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide
CID 10280347

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 70248447) is 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)COc2cccc3ncccc23)C(C)C)CSC1(C)C.
What is the InChIKey of 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is LSFZWFJJKLYTSF-VFHFSYKRSA-N. The full InChI is InChI=1S/C40H47N5O6S/c1-25(2)34(44-33(46)23-51-32-19-11-18-30-29(32)17-12-20-41-30)37(48)43-31(21-27-14-7-6-8-15-27)35(47)39(50)45-24-52-40(4,5)36(45)38(49)42-22-28-16-10-9-13-26(28)3/h6-20,25,31,34-36,47H,21-24H2,1-5H3,(H,42,49)(H,43,48)(H,44,46)/t31-,34?,35-,36?/m0/s1.
What are the key properties of 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 725.91 g/mol, XLogP of 4.15, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-[(2-quinolin-5-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 70248447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).