(2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid

C60H72N4O10S2 — CID 158219248

IUPAC(2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid
SMILESCCCc1cc(-c2nc(OCC)c(C)s2)ccc1OCCCOc1ccc2c(c1)c(C)cn2[C@@H](C)C(=O)O.CCCc1cc(-c2nc(OCC)c(C)s2)ccc1OCCCOc1ccc2c(c1)c(C)cn2[C@H](C)C(=O)O
InChIInChI=1S/2C30H36N2O5S/c2*1-6-9-22-16-23(29-31-28(35-7-2)21(5)38-29)10-13-27(22)37-15-8-14-36-24-11-12-26-25(17-24)19(3)18-32(26)20(4)30(33)34/h2*10-13,16-18,20H,6-9,14-15H2,1-5H3,(H,33,34)/t2*20-/m10/s1
InChIKeyGDARHNOWGBIWOP-ZCLATKBISA-N
MW1073.39 g/mol
LogP14.45
Rot. Bonds26

About (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid

(2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid (PubChem CID 158219248) has the molecular formula C60H72N4O10S2 and a molecular weight of 1073.39 g/mol. Its IUPAC name is (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid
PubChem CID158219248
Molecular FormulaC60H72N4O10S2
Molecular Weight1073.39 g/mol
Exact Mass1072.47
IUPAC Name(2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid
SMILESCCCc1cc(-c2nc(OCC)c(C)s2)ccc1OCCCOc1ccc2c(c1)c(C)cn2[C@@H](C)C(=O)O.CCCc1cc(-c2nc(OCC)c(C)s2)ccc1OCCCOc1ccc2c(c1)c(C)cn2[C@H](C)C(=O)O
InChIInChI=1S/2C30H36N2O5S/c2*1-6-9-22-16-23(29-31-28(35-7-2)21(5)38-29)10-13-27(22)37-15-8-14-36-24-11-12-26-25(17-24)19(3)18-32(26)20(4)30(33)34/h2*10-13,16-18,20H,6-9,14-15H2,1-5H3,(H,33,34)/t2*20-/m10/s1
InChIKeyGDARHNOWGBIWOP-ZCLATKBISA-N
XLogP14.45
TPSA165.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.39
LogP ≤ 514.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid with MolForge

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Related Compounds

2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-1H-indol-2-yl]acetic acid
CID 67242356
[5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]indol-1-yl] propanoate
CID 91496575
2-[5-[3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy]-3-methylindol-1-yl]acetaldehyde;methanol
CID 142965251
2-ethoxy-2-[5-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]indazol-1-yl]acetic acid
CID 166044916
ethyl 2-[3-methyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
CID 86592778
ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22458966
2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid
CID 11431778
2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
CID 22647431
4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid
CID 15952013
5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54537389
2-butoxy-5-(4,5-dimethyl-1,3-thiazol-2-yl)aniline
CID 82152374
ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate
CID 90917635

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid (CID 158219248) is (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid is CCCc1cc(-c2nc(OCC)c(C)s2)ccc1OCCCOc1ccc2c(c1)c(C)cn2[C@@H](C)C(=O)O.CCCc1cc(-c2nc(OCC)c(C)s2)ccc1OCCCOc1ccc2c(c1)c(C)cn2[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid?
The InChIKey is GDARHNOWGBIWOP-ZCLATKBISA-N. The full InChI is InChI=1S/2C30H36N2O5S/c2*1-6-9-22-16-23(29-31-28(35-7-2)21(5)38-29)10-13-27(22)37-15-8-14-36-24-11-12-26-25(17-24)19(3)18-32(26)20(4)30(33)34/h2*10-13,16-18,20H,6-9,14-15H2,1-5H3,(H,33,34)/t2*20-/m10/s1.
What are the key properties of (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid?
(2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid has a molecular weight of 1073.39 g/mol, XLogP of 14.45, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid;(2S)-2-[5-[3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-3-methylindol-1-yl]propanoic acid is sourced from PubChem (CID 158219248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).