2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C35H43NO3S — CID 15291454

IUPAC2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCCCc1ccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1
InChIInChI=1S/C35H43NO3S/c1-4-5-9-27-15-18-30(36-24-27)17-14-26-10-8-12-29(22-26)32(40-25-35(20-21-35)23-33(37)38)19-16-28-11-6-7-13-31(28)34(2,3)39/h6-8,10-15,17-18,22,24,32,39H,4-5,9,16,19-21,23,25H2,1-3H3,(H,37,38)/b17-14+/t32-/m1/s1
InChIKeyAPFHYXSUIMWOIF-CGNAPUSOSA-N
MW557.80 g/mol
LogP8.48
Rot. Bonds15

About 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 15291454) has the molecular formula C35H43NO3S and a molecular weight of 557.80 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID15291454
Molecular FormulaC35H43NO3S
Molecular Weight557.80 g/mol
Exact Mass557.30
IUPAC Name2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCCCc1ccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1
InChIInChI=1S/C35H43NO3S/c1-4-5-9-27-15-18-30(36-24-27)17-14-26-10-8-12-29(22-26)32(40-25-35(20-21-35)23-33(37)38)19-16-28-11-6-7-13-31(28)34(2,3)39/h6-8,10-15,17-18,22,24,32,39H,4-5,9,16,19-21,23,25H2,1-3H3,(H,37,38)/b17-14+/t32-/m1/s1
InChIKeyAPFHYXSUIMWOIF-CGNAPUSOSA-N
XLogP8.48
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

(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
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
[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
[1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(7-methyl-6,7-dihydro-5H-[1]pyrindin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid
CID 44360675

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 15291454) is 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CCCCc1ccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1.
What is the InChIKey of 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is APFHYXSUIMWOIF-CGNAPUSOSA-N. The full InChI is InChI=1S/C35H43NO3S/c1-4-5-9-27-15-18-30(36-24-27)17-14-26-10-8-12-29(22-26)32(40-25-35(20-21-35)23-33(37)38)19-16-28-11-6-7-13-31(28)34(2,3)39/h6-8,10-15,17-18,22,24,32,39H,4-5,9,16,19-21,23,25H2,1-3H3,(H,37,38)/b17-14+/t32-/m1/s1.
What are the key properties of 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 557.80 g/mol, XLogP of 8.48, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-1-[3-[(E)-2-(5-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 15291454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).