(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid

C38H55F2NO9 — CID 118157820

IUPAC(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC2(CCCCCCC)OCCO2)[C@@](O)(CC(F)F)C(=O)O)C(=O)OC)cc1
InChIInChI=1S/C38H55F2NO9/c1-4-6-8-12-15-22-37(49-25-26-50-37)23-16-13-10-9-11-14-17-31(38(46,36(44)45)28-33(39)40)34(42)41-32(35(43)47-3)27-29-18-20-30(21-19-29)48-24-7-5-2/h14,17-21,31-33,46H,4,6,8-13,15-16,22-28H2,1-3H3,(H,41,42)(H,44,45)/b17-14+/t31?,32-,38-/m0/s1
InChIKeyVYJBECLOJDUEJR-RUIWLXJYSA-N
MW707.85 g/mol
LogP6.38
Rot. Bonds25

About (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid (PubChem CID 118157820) has the molecular formula C38H55F2NO9 and a molecular weight of 707.85 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid
PubChem CID118157820
Molecular FormulaC38H55F2NO9
Molecular Weight707.85 g/mol
Exact Mass707.38
IUPAC Name(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC2(CCCCCCC)OCCO2)[C@@](O)(CC(F)F)C(=O)O)C(=O)OC)cc1
InChIInChI=1S/C38H55F2NO9/c1-4-6-8-12-15-22-37(49-25-26-50-37)23-16-13-10-9-11-14-17-31(38(46,36(44)45)28-33(39)40)34(42)41-32(35(43)47-3)27-29-18-20-30(21-19-29)48-24-7-5-2/h14,17-21,31-33,46H,4,6,8-13,15-16,22-28H2,1-3H3,(H,41,42)(H,44,45)/b17-14+/t31?,32-,38-/m0/s1
InChIKeyVYJBECLOJDUEJR-RUIWLXJYSA-N
XLogP6.38
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate
CID 131734870
(E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid
CID 154438843
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoic acid
CID 90060386
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid
CID 118157598
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid
CID 118157434
(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 154438860
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(4-methoxy-4-oxobutyl)-12-oxononadec-4-enoic acid
CID 118260156
(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157845
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 123923551
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid
CID 90060399
tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 140681688
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate
CID 140702227

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid?
The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid (CID 118157820) is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid.
What is the SMILES notation for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid?
The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC2(CCCCCCC)OCCO2)[C@@](O)(CC(F)F)C(=O)O)C(=O)OC)cc1.
What is the InChIKey of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid?
The InChIKey is VYJBECLOJDUEJR-RUIWLXJYSA-N. The full InChI is InChI=1S/C38H55F2NO9/c1-4-6-8-12-15-22-37(49-25-26-50-37)23-16-13-10-9-11-14-17-31(38(46,36(44)45)28-33(39)40)34(42)41-32(35(43)47-3)27-29-18-20-30(21-19-29)48-24-7-5-2/h14,17-21,31-33,46H,4,6,8-13,15-16,22-28H2,1-3H3,(H,41,42)(H,44,45)/b17-14+/t31?,32-,38-/m0/s1.
What are the key properties of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid?
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid has a molecular weight of 707.85 g/mol, XLogP of 6.38, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid is sourced from PubChem (CID 118157820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).