2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid

C36H43NO3S — CID 44360585

IUPAC2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC1CCCC2=C1N=C(C=C2)/C=C/C3=CC(=CC=C3)[C@@H](CCC4=CC=CC=C4C(C)(C)O)SCC5(CC5)CC(=O)O
InChIInChI=1S/C36H43NO3S/c1-25-8-6-11-28-15-18-30(37-34(25)28)17-14-26-9-7-12-29(22-26)32(41-24-36(20-21-36)23-33(38)39)19-16-27-10-4-5-13-31(27)35(2,3)40/h4-5,7,9-10,12-15,17-18,22,25,32,40H,6,8,11,16,19-21,23-24H2,1-3H3,(H,38,39)/b17-14+/t25?,32-/m1/s1
InChIKeyDUCNKECWDRIBHL-YCYFMJLASA-N
MW569.80 g/mol
LogP7.30
Rot. Bonds12

About 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid

2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid (PubChem CID 44360585) has the molecular formula C36H43NO3S and a molecular weight of 569.80 g/mol. Its IUPAC name is 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid
PubChem CID44360585
Molecular FormulaC36H43NO3S
Molecular Weight569.80 g/mol
Exact Mass569.30
IUPAC Name2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC1CCCC2=C1N=C(C=C2)/C=C/C3=CC(=CC=C3)[C@@H](CCC4=CC=CC=C4C(C)(C)O)SCC5(CC5)CC(=O)O
InChIInChI=1S/C36H43NO3S/c1-25-8-6-11-28-15-18-30(37-34(25)28)17-14-26-9-7-12-29(22-26)32(41-24-36(20-21-36)23-33(38)39)19-16-27-10-4-5-13-31(27)35(2,3)40/h4-5,7,9-10,12-15,17-18,22,25,32,40H,6,8,11,16,19-21,23-24H2,1-3H3,(H,38,39)/b17-14+/t25?,32-/m1/s1
InChIKeyDUCNKECWDRIBHL-YCYFMJLASA-N
XLogP7.30
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity884

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.80
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Montelukast
CID 5281040
Montelukast Sodium
CID 23663996
(R)-2-(1-((3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-(2-(5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid
CID 9829145
2-[1-[[(1R)-1-[3-[(E)-2-(5,6-dimethyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 9872307
(R)-2-(1-((1-(3-(2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid
CID 15291446
[1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid
CID 44360625
(R)-2-(1-((1-(3-(2-(6-butyl-5-methylpyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid
CID 44360637
(1-{(R)-1-{3-[(E)-2-(7,7-Dimethyl-6,7-dihydro-5H-[1]pyrindin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid
CID 44360640
(R)-2-(1-((1-(3-(2-(5,7-dihydrothieno[3,4-b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid
CID 44360643
(1-{(R)-1-{3-[(E)-2-(2,3-Dihydro-thieno[3,2-b]pyridin-5-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid
CID 44360644
2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(5-methyl-6-propyl-2-pyridinyl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 44360664
(R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid
CID 44360674

Frequently Asked Questions

What is the IUPAC name of 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid?
The IUPAC name of 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid (CID 44360585) is 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid?
The canonical SMILES for 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid is CC1CCCC2=C1N=C(C=C2)/C=C/C3=CC(=CC=C3)[C@@H](CCC4=CC=CC=C4C(C)(C)O)SCC5(CC5)CC(=O)O.
What is the InChIKey of 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid?
The InChIKey is DUCNKECWDRIBHL-YCYFMJLASA-N. The full InChI is InChI=1S/C36H43NO3S/c1-25-8-6-11-28-15-18-30(37-34(25)28)17-14-26-9-7-12-29(22-26)32(41-24-36(20-21-36)23-33(38)39)19-16-27-10-4-5-13-31(27)35(2,3)40/h4-5,7,9-10,12-15,17-18,22,25,32,40H,6,8,11,16,19-21,23-24H2,1-3H3,(H,38,39)/b17-14+/t25?,32-/m1/s1.
What are the key properties of 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid?
2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid has a molecular weight of 569.80 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-(((1R)-3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-((E)-2-(8-methyl-5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid is sourced from PubChem (CID 44360585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).