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

C34H40N4O4S — CID 10188920

IUPAC(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)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](Cc2ccccc2)NC(=O)c2cccc3c2CCCN3)CSC1(C)C
InChIInChI=1S/C34H40N4O4S/c1-22-11-7-8-14-24(22)20-36-32(41)30-34(2,3)43-21-38(30)33(42)29(39)28(19-23-12-5-4-6-13-23)37-31(40)26-15-9-17-27-25(26)16-10-18-35-27/h4-9,11-15,17,28-30,35,39H,10,16,18-21H2,1-3H3,(H,36,41)(H,37,40)/t28-,29-,30-/m0/s1
InChIKeyQBOKVGKNDSXXQM-DTXPUJKBSA-N
MW600.79 g/mol
LogP4.05
Rot. Bonds9

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

(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 10188920) has the molecular formula C34H40N4O4S and a molecular weight of 600.79 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID10188920
Molecular FormulaC34H40N4O4S
Molecular Weight600.79 g/mol
Exact Mass600.28
IUPAC Name(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)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](Cc2ccccc2)NC(=O)c2cccc3c2CCCN3)CSC1(C)C
InChIInChI=1S/C34H40N4O4S/c1-22-11-7-8-14-24(22)20-36-32(41)30-34(2,3)43-21-38(30)33(42)29(39)28(19-23-12-5-4-6-13-23)37-31(40)26-15-9-17-27-25(26)16-10-18-35-27/h4-9,11-15,17,28-30,35,39H,10,16,18-21H2,1-3H3,(H,36,41)(H,37,40)/t28-,29-,30-/m0/s1
InChIKeyQBOKVGKNDSXXQM-DTXPUJKBSA-N
XLogP4.05
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.79
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 163684569
(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide
CID 514554
3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21042870
3-[3-[(2-chlorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10370999
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)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58788577
3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 23396415
(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-(cyclohexene-1-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514720
[3-[[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 70335325
(4R)-3-[(2S,3S)-3-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682246
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(naphthalen-1-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 514468

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 10188920) is (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)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](Cc2ccccc2)NC(=O)c2cccc3c2CCCN3)CSC1(C)C.
What is the InChIKey of (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is QBOKVGKNDSXXQM-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H40N4O4S/c1-22-11-7-8-14-24(22)20-36-32(41)30-34(2,3)43-21-38(30)33(42)29(39)28(19-23-12-5-4-6-13-23)37-31(40)26-15-9-17-27-25(26)16-10-18-35-27/h4-9,11-15,17,28-30,35,39H,10,16,18-21H2,1-3H3,(H,36,41)(H,37,40)/t28-,29-,30-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 600.79 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10188920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).