(4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C27H33F3N4O4S — CID 58805306

IUPAC(4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](C)NC(=O)NCc2cccc(C(F)(F)F)c2)CSC1(C)C
InChIInChI=1S/C27H33F3N4O4S/c1-16-8-5-6-10-19(16)14-31-23(36)22-26(3,4)39-15-34(22)24(37)21(35)17(2)33-25(38)32-13-18-9-7-11-20(12-18)27(28,29)30/h5-12,17,21-22,35H,13-15H2,1-4H3,(H,31,36)(H2,32,33,38)/t17-,21-,22+/m0/s1
InChIKeyNLYWYDIJAFVAOZ-BULFRSBZSA-N
MW566.65 g/mol
LogP3.56
Rot. Bonds8

About (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58805306) has the molecular formula C27H33F3N4O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID58805306
Molecular FormulaC27H33F3N4O4S
Molecular Weight566.65 g/mol
Exact Mass566.22
IUPAC Name(4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](C)NC(=O)NCc2cccc(C(F)(F)F)c2)CSC1(C)C
InChIInChI=1S/C27H33F3N4O4S/c1-16-8-5-6-10-19(16)14-31-23(36)22-26(3,4)39-15-34(22)24(37)21(35)17(2)33-25(38)32-13-18-9-7-11-20(12-18)27(28,29)30/h5-12,17,21-22,35H,13-15H2,1-4H3,(H,31,36)(H2,32,33,38)/t17-,21-,22+/m0/s1
InChIKeyNLYWYDIJAFVAOZ-BULFRSBZSA-N
XLogP3.56
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58805306) is (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](C)NC(=O)NCc2cccc(C(F)(F)F)c2)CSC1(C)C.
What is the InChIKey of (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is NLYWYDIJAFVAOZ-BULFRSBZSA-N. The full InChI is InChI=1S/C27H33F3N4O4S/c1-16-8-5-6-10-19(16)14-31-23(36)22-26(3,4)39-15-34(22)24(37)21(35)17(2)33-25(38)32-13-18-9-7-11-20(12-18)27(28,29)30/h5-12,17,21-22,35H,13-15H2,1-4H3,(H,31,36)(H2,32,33,38)/t17-,21-,22+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58805306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).