methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C36H45FN2O8 — CID 58488957

IUPACmethyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@]12CC(=O)C3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](CC(=O)OC3CCCC3)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C36H45FN2O8/c1-45-34(43)36-18-25(36)12-6-4-2-3-5-10-23(16-32(41)46-26-13-7-8-14-26)33(42)39-21-27(17-30(39)31(40)19-36)47-35(44)38-20-24-11-9-15-29(37)28(24)22-38/h6,9,11-12,15,23,25-27,30H,2-5,7-8,10,13-14,16-22H2,1H3/b12-6-/t23-,25+,27-,30?,36-/m1/s1
InChIKeyJJQKWZADEZVPQC-WFWVGTKWSA-N
MW652.76 g/mol
LogP5.40
Rot. Bonds5

About methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58488957) has the molecular formula C36H45FN2O8 and a molecular weight of 652.76 g/mol. Its IUPAC name is methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID58488957
Molecular FormulaC36H45FN2O8
Molecular Weight652.76 g/mol
Exact Mass652.32
IUPAC Namemethyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@]12CC(=O)C3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](CC(=O)OC3CCCC3)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C36H45FN2O8/c1-45-34(43)36-18-25(36)12-6-4-2-3-5-10-23(16-32(41)46-26-13-7-8-14-26)33(42)39-21-27(17-30(39)31(40)19-36)47-35(44)38-20-24-11-9-15-29(37)28(24)22-38/h6,9,11-12,15,23,25-27,30H,2-5,7-8,10,13-14,16-22H2,1H3/b12-6-/t23-,25+,27-,30?,36-/m1/s1
InChIKeyJJQKWZADEZVPQC-WFWVGTKWSA-N
XLogP5.40
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

ethyl (1S,4R,6S,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 57739928
[(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-4-(propan-2-ylsulfamoylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57764562
[(2S,3R,5S)-2-butyl-5-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57773816
methyl (1S,4R,6S,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 57785154
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57785662
ethyl (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176503
[(1S,4R,6R,7Z,14S,18R)-14-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176506
ethyl (1S,4R,6R,7Z,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176509
[(3R,5S)-1-(2-aminoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176518
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176616
methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176626
[(1S,4R,6R,7Z,14S,18R)-4-[[3-(benzylamino)-3-oxopropyl]carbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176645

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58488957) is methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@]12CC(=O)C3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](CC(=O)OC3CCCC3)CCCCC/C=C\[C@H]1C2.
What is the InChIKey of methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is JJQKWZADEZVPQC-WFWVGTKWSA-N. The full InChI is InChI=1S/C36H45FN2O8/c1-45-34(43)36-18-25(36)12-6-4-2-3-5-10-23(16-32(41)46-26-13-7-8-14-26)33(42)39-21-27(17-30(39)31(40)19-36)47-35(44)38-20-24-11-9-15-29(37)28(24)22-38/h6,9,11-12,15,23,25-27,30H,2-5,7-8,10,13-14,16-22H2,1H3/b12-6-/t23-,25+,27-,30?,36-/m1/s1.
What are the key properties of methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 652.76 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58488957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).