2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid

C36H39ClFNO3S — CID 139418507

IUPAC2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid
SMILESC=c1nc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)C[C@@H]3F)c2)cc/c1=C/C=C(\C)Cl
InChIInChI=1S/C36H39ClFNO3S/c1-24(37)12-14-27-15-18-30(39-25(27)2)17-13-26-8-7-10-29(20-26)32(43-23-36(21-33(36)38)22-34(40)41)19-16-28-9-5-6-11-31(28)35(3,4)42/h5-15,17-18,20,32-33,42H,2,16,19,21-23H2,1,3-4H3,(H,40,41)/b17-13+,24-12+,27-14-/t32-,33+,36?/m1/s1
InChIKeyZJFKTRQAYKOQGP-YEASYXOFSA-N
MW620.23 g/mol
LogP7.42
Rot. Bonds13

About 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid

2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid (PubChem CID 139418507) has the molecular formula C36H39ClFNO3S and a molecular weight of 620.23 g/mol. Its IUPAC name is 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid
PubChem CID139418507
Molecular FormulaC36H39ClFNO3S
Molecular Weight620.23 g/mol
Exact Mass619.23
IUPAC Name2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid
SMILESC=c1nc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)C[C@@H]3F)c2)cc/c1=C/C=C(\C)Cl
InChIInChI=1S/C36H39ClFNO3S/c1-24(37)12-14-27-15-18-30(39-25(27)2)17-13-26-8-7-10-29(20-26)32(43-23-36(21-33(36)38)22-34(40)41)19-16-28-9-5-6-11-31(28)35(3,4)42/h5-15,17-18,20,32-33,42H,2,16,19,21-23H2,1,3-4H3,(H,40,41)/b17-13+,24-12+,27-14-/t32-,33+,36?/m1/s1
InChIKeyZJFKTRQAYKOQGP-YEASYXOFSA-N
XLogP7.42
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.23
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid?
The IUPAC name of 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid (CID 139418507) is 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid is C=c1nc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)C[C@@H]3F)c2)cc/c1=C/C=C(\C)Cl.
What is the InChIKey of 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid?
The InChIKey is ZJFKTRQAYKOQGP-YEASYXOFSA-N. The full InChI is InChI=1S/C36H39ClFNO3S/c1-24(37)12-14-27-15-18-30(39-25(27)2)17-13-26-8-7-10-29(20-26)32(43-23-36(21-33(36)38)22-34(40)41)19-16-28-9-5-6-11-31(28)35(3,4)42/h5-15,17-18,20,32-33,42H,2,16,19,21-23H2,1,3-4H3,(H,40,41)/b17-13+,24-12+,27-14-/t32-,33+,36?/m1/s1.
What are the key properties of 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid?
2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid has a molecular weight of 620.23 g/mol, XLogP of 7.42, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[[(1R)-1-[3-[(E)-2-[(5Z)-5-[(E)-3-chlorobut-2-enylidene]-6-methylidene-2-pyridinyl]ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid is sourced from PubChem (CID 139418507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).