3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C33H40N4O6S — CID 514785

IUPAC3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H40N4O6S/c1-33(2)29(30(39)34-19-23-10-14-25(42-3)15-11-23)37(21-44-33)31(40)28(38)27(18-22-8-6-5-7-9-22)36-32(41)35-20-24-12-16-26(43-4)17-13-24/h5-17,27-29,38H,18-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29?/m0/s1
InChIKeyWQEMLDKTRBDENE-ASYYUYISSA-N
MW620.77 g/mol
LogP3.47
Rot. Bonds12

About 3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 514785) has the molecular formula C33H40N4O6S and a molecular weight of 620.77 g/mol. Its IUPAC name is 3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID514785
Molecular FormulaC33H40N4O6S
Molecular Weight620.77 g/mol
Exact Mass620.27
IUPAC Name3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H40N4O6S/c1-33(2)29(30(39)34-19-23-10-14-25(42-3)15-11-23)37(21-44-33)31(40)28(38)27(18-22-8-6-5-7-9-22)36-32(41)35-20-24-12-16-26(43-4)17-13-24/h5-17,27-29,38H,18-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29?/m0/s1
InChIKeyWQEMLDKTRBDENE-ASYYUYISSA-N
XLogP3.47
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.77
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043034
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
(4R)-3-[(2S,3S)-3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682076
3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 69423152
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
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
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
3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58805227

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 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) is 3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is COc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is WQEMLDKTRBDENE-ASYYUYISSA-N. The full InChI is InChI=1S/C33H40N4O6S/c1-33(2)29(30(39)34-19-23-10-14-25(42-3)15-11-23)37(21-44-33)31(40)28(38)27(18-22-8-6-5-7-9-22)36-32(41)35-20-24-12-16-26(43-4)17-13-24/h5-17,27-29,38H,18-21H2,1-4H3,(H,34,39)(H2,35,36,41)/t27-,28-,29?/m0/s1.
What are the key properties of 3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 620.77 g/mol, XLogP of 3.47, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-2-hydroxy-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 514785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).