(4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C28H38N4O6S — CID 58805270

IUPAC(4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)N[C@@H](C)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1OC
InChIInChI=1S/C28H38N4O6S/c1-17-9-7-8-10-20(17)15-29-25(34)24-28(3,4)39-16-32(24)26(35)23(33)18(2)31-27(36)30-14-19-11-12-21(37-5)22(13-19)38-6/h7-13,18,23-24,33H,14-16H2,1-6H3,(H,29,34)(H2,30,31,36)/t18-,23-,24+/m0/s1
InChIKeyQWFXWYVVKFDCQF-GKVQRAMASA-N
MW558.70 g/mol
LogP2.56
Rot. Bonds10

About (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58805270) has the molecular formula C28H38N4O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID58805270
Molecular FormulaC28H38N4O6S
Molecular Weight558.70 g/mol
Exact Mass558.25
IUPAC Name(4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)N[C@@H](C)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1OC
InChIInChI=1S/C28H38N4O6S/c1-17-9-7-8-10-20(17)15-29-25(34)24-28(3,4)39-16-32(24)26(35)23(33)18(2)31-27(36)30-14-19-11-12-21(37-5)22(13-19)38-6/h7-13,18,23-24,33H,14-16H2,1-6H3,(H,29,34)(H2,30,31,36)/t18-,23-,24+/m0/s1
InChIKeyQWFXWYVVKFDCQF-GKVQRAMASA-N
XLogP2.56
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58805270) is (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is COc1ccc(CNC(=O)N[C@@H](C)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1OC.
What is the InChIKey of (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is QWFXWYVVKFDCQF-GKVQRAMASA-N. The full InChI is InChI=1S/C28H38N4O6S/c1-17-9-7-8-10-20(17)15-29-25(34)24-28(3,4)39-16-32(24)26(35)23(33)18(2)31-27(36)30-14-19-11-12-21(37-5)22(13-19)38-6/h7-13,18,23-24,33H,14-16H2,1-6H3,(H,29,34)(H2,30,31,36)/t18-,23-,24+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 558.70 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58805270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).