(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

C33H40N4O4S — CID 58682248

IUPAC(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
SMILESCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1C
InChIInChI=1S/C33H40N4O4S/c1-21-15-16-26(17-23(21)3)35-32(41)36-27(18-24-12-7-6-8-13-24)28(38)31(40)37-20-42-33(4,5)29(37)30(39)34-19-25-14-10-9-11-22(25)2/h6-17,27-29,38H,18-20H2,1-5H3,(H,34,39)(H2,35,36,41)/t27-,28-,29+/m0/s1
InChIKeyGHBAJGCZIGGMNM-YTCPBCGMSA-N
MW588.77 g/mol
LogP4.70
Rot. Bonds9

About (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

(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 (PubChem CID 58682248) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58682248
Molecular FormulaC33H40N4O4S
Molecular Weight588.77 g/mol
Exact Mass588.28
IUPAC Name(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
SMILESCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1C
InChIInChI=1S/C33H40N4O4S/c1-21-15-16-26(17-23(21)3)35-32(41)36-27(18-24-12-7-6-8-13-24)28(38)31(40)37-20-42-33(4,5)29(37)30(39)34-19-25-14-10-9-11-22(25)2/h6-17,27-29,38H,18-20H2,1-5H3,(H,34,39)(H2,35,36,41)/t27-,28-,29+/m0/s1
InChIKeyGHBAJGCZIGGMNM-YTCPBCGMSA-N
XLogP4.70
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1C.
What is the InChIKey of (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?
The InChIKey is GHBAJGCZIGGMNM-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-21-15-16-26(17-23(21)3)35-32(41)36-27(18-24-12-7-6-8-13-24)28(38)31(40)37-20-42-33(4,5)29(37)30(39)34-19-25-14-10-9-11-22(25)2/h6-17,27-29,38H,18-20H2,1-5H3,(H,34,39)(H2,35,36,41)/t27-,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.77 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58682248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).