2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C34H41NO3S — CID 15291439

IUPAC2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCc1ccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1C
InChIInChI=1S/C34H41NO3S/c1-5-26-14-17-29(35-24(26)2)16-13-25-9-8-11-28(21-25)31(39-23-34(19-20-34)22-32(36)37)18-15-27-10-6-7-12-30(27)33(3,4)38/h6-14,16-17,21,31,38H,5,15,18-20,22-23H2,1-4H3,(H,36,37)/b16-13+/t31-/m1/s1
InChIKeyPJVNGFRHENPVNP-ILZHQVLHSA-N
MW543.77 g/mol
LogP8.01
Rot. Bonds13

About 2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 15291439) has the molecular formula C34H41NO3S and a molecular weight of 543.77 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-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-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID15291439
Molecular FormulaC34H41NO3S
Molecular Weight543.77 g/mol
Exact Mass543.28
IUPAC Name2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCc1ccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1C
InChIInChI=1S/C34H41NO3S/c1-5-26-14-17-29(35-24(26)2)16-13-25-9-8-11-28(21-25)31(39-23-34(19-20-34)22-32(36)37)18-15-27-10-6-7-12-30(27)33(3,4)38/h6-14,16-17,21,31,38H,5,15,18-20,22-23H2,1-4H3,(H,36,37)/b16-13+/t31-/m1/s1
InChIKeyPJVNGFRHENPVNP-ILZHQVLHSA-N
XLogP8.01
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.77
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-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-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 15291439) is 2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-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-ethyl-6-methyl-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-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CCc1ccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1C.
What is the InChIKey of 2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is PJVNGFRHENPVNP-ILZHQVLHSA-N. The full InChI is InChI=1S/C34H41NO3S/c1-5-26-14-17-29(35-24(26)2)16-13-25-9-8-11-28(21-25)31(39-23-34(19-20-34)22-32(36)37)18-15-27-10-6-7-12-30(27)33(3,4)38/h6-14,16-17,21,31,38H,5,15,18-20,22-23H2,1-4H3,(H,36,37)/b16-13+/t31-/m1/s1.
What are the key properties of 2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[(1R)-1-[3-[(E)-2-(5-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 543.77 g/mol, XLogP of 8.01, 13 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-ethyl-6-methyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 15291439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).