N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C31H36N4O4S — CID 21043034

IUPACN-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)NCc2ccccc2)C1C(=O)NCc1ccccc1
InChIInChI=1S/C31H36N4O4S/c1-31(2)27(28(37)32-19-23-14-8-4-9-15-23)35(21-40-31)29(38)26(36)25(18-22-12-6-3-7-13-22)34-30(39)33-20-24-16-10-5-11-17-24/h3-17,25-27,36H,18-21H2,1-2H3,(H,32,37)(H2,33,34,39)
InChIKeyPXKJRORINHDHOR-UHFFFAOYSA-N
MW560.72 g/mol
LogP3.45
Rot. Bonds10

About N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 21043034) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID21043034
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC NameN-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)NCc2ccccc2)C1C(=O)NCc1ccccc1
InChIInChI=1S/C31H36N4O4S/c1-31(2)27(28(37)32-19-23-14-8-4-9-15-23)35(21-40-31)29(38)26(36)25(18-22-12-6-3-7-13-22)34-30(39)33-20-24-16-10-5-11-17-24/h3-17,25-27,36H,18-21H2,1-2H3,(H,32,37)(H2,33,34,39)
InChIKeyPXKJRORINHDHOR-UHFFFAOYSA-N
XLogP3.45
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 514785
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
tert-butyl N-[4-[4-(benzylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043096
(4R)-3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514579
(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
3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 69423152
(4R)-3-[(2S,3S)-3-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682246
3-[3-(hexylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 21042691
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682057
3-[3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 21042589
(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
(4R)-3-[(2S,3S)-3-[(3,4-dimethylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682248

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 21043034) is N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is CC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)NCc2ccccc2)C1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is PXKJRORINHDHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-31(2)27(28(37)32-19-23-14-8-4-9-15-23)35(21-40-31)29(38)26(36)25(18-22-12-6-3-7-13-22)34-30(39)33-20-24-16-10-5-11-17-24/h3-17,25-27,36H,18-21H2,1-2H3,(H,32,37)(H2,33,34,39).
What are the key properties of N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 21043034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).