3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

C28H25N3O3S — CID 166898330

IUPAC3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C2N[C@H](C(=O)NC(C(=O)O)C(c3ccccc3)c3c[nH]c4ccc#cc34)CS2)cc1
InChIInChI=1S/C28H25N3O3S/c1-17-11-13-19(14-12-17)27-30-23(16-35-27)26(32)31-25(28(33)34)24(18-7-3-2-4-8-18)21-15-29-22-10-6-5-9-20(21)22/h2-4,6-8,10-15,23-25,27,29-30H,16H2,1H3,(H,31,32)(H,33,34)/t23-,24?,25?,27?/m0/s1
InChIKeySOKNKKOSKCDAMJ-LWKWMVGZSA-N
MW483.59 g/mol
LogP4.18
Rot. Bonds7

About 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 166898330) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID166898330
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C2N[C@H](C(=O)NC(C(=O)O)C(c3ccccc3)c3c[nH]c4ccc#cc34)CS2)cc1
InChIInChI=1S/C28H25N3O3S/c1-17-11-13-19(14-12-17)27-30-23(16-35-27)26(32)31-25(28(33)34)24(18-7-3-2-4-8-18)21-15-29-22-10-6-5-9-20(21)22/h2-4,6-8,10-15,23-25,27,29-30H,16H2,1H3,(H,31,32)(H,33,34)/t23-,24?,25?,27?/m0/s1
InChIKeySOKNKKOSKCDAMJ-LWKWMVGZSA-N
XLogP4.18
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 143393756
2-phenyl-1,3-thiazolidine-4-carbohydrazide
CID 3064949
(4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 102101973
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
CID 14790914
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
N-[1-(5-bromo-1H-indol-3-yl)-3-oxo-1,3-diphenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 134844607
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198
propan-2-yl 2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 5170925
(4-methoxyphenyl)-(2-phenyl-1,3-thiazolidin-4-yl)methanone
CID 69035805
ethyl (4R)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 12748111
[2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate
CID 23102097

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 166898330) is 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is Cc1ccc(C2N[C@H](C(=O)NC(C(=O)O)C(c3ccccc3)c3c[nH]c4ccc#cc34)CS2)cc1.
What is the InChIKey of 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is SOKNKKOSKCDAMJ-LWKWMVGZSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-17-11-13-19(14-12-17)27-30-23(16-35-27)26(32)31-25(28(33)34)24(18-7-3-2-4-8-18)21-15-29-22-10-6-5-9-20(21)22/h2-4,6-8,10-15,23-25,27,29-30H,16H2,1H3,(H,31,32)(H,33,34)/t23-,24?,25?,27?/m0/s1.
What are the key properties of 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 483.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-didehydro-1H-indol-3-yl)-2-[[(4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 166898330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).