[(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

C35H42N2O9S — CID 58364428

IUPAC[(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
SMILESO=C1C[C@]2(C(=O)CS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCN(C2CC2)C(=O)C2C[C@H](OC(=O)N3Cc4cc5c(cc4C3)OCO5)C[C@@H]12
InChIInChI=1S/C35H42N2O9S/c38-29-16-35(32(39)19-47(42,43)26-8-9-26)15-23(35)5-3-1-2-4-10-37(24-6-7-24)33(40)28-14-25(13-27(28)29)46-34(41)36-17-21-11-30-31(45-20-44-30)12-22(21)18-36/h3,5,11-12,23-28H,1-2,4,6-10,13-20H2/b5-3-/t23-,25-,27-,28?,35-/m1/s1
InChIKeyCHCLAYHVFIZAQL-FJJVQKMZSA-N
MW666.79 g/mol
LogP4.11
Rot. Bonds6

About [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

[(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (PubChem CID 58364428) has the molecular formula C35H42N2O9S and a molecular weight of 666.79 g/mol. Its IUPAC name is [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.

Molecular Properties

Compound Name[(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
PubChem CID58364428
Molecular FormulaC35H42N2O9S
Molecular Weight666.79 g/mol
Exact Mass666.26
IUPAC Name[(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
SMILESO=C1C[C@]2(C(=O)CS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCN(C2CC2)C(=O)C2C[C@H](OC(=O)N3Cc4cc5c(cc4C3)OCO5)C[C@@H]12
InChIInChI=1S/C35H42N2O9S/c38-29-16-35(32(39)19-47(42,43)26-8-9-26)15-23(35)5-3-1-2-4-10-37(24-6-7-24)33(40)28-14-25(13-27(28)29)46-34(41)36-17-21-11-30-31(45-20-44-30)12-22(21)18-36/h3,5,11-12,23-28H,1-2,4,6-10,13-20H2/b5-3-/t23-,25-,27-,28?,35-/m1/s1
InChIKeyCHCLAYHVFIZAQL-FJJVQKMZSA-N
XLogP4.11
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.79
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate with MolForge

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Related Compounds

[(1S,4R,6S,7Z,18R)-14-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,18R)-4-(2-cyclopropylsulfonylacetyl)-14-methyl-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,4R,6S,7Z,18R)-4-(2-cyclopropylsulfonylacetyl)-14-methyl-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,18R)-4-(2-cyclopropylsulfonylacetyl)-14-methyl-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate;[(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 162179974
[(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 58364383
[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
CID 58364350
[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4,8,10-tetrahydro-2H-[1,4]dioxepino[2,3-e]isoindole-9-carboxylate
CID 162044314
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate
CID 15987286
(1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione
CID 159776826
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(dimethylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 148958557
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate
CID 160577781
[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 158422738
[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 147145470
[(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 159691416
[(1R,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58282772

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
The IUPAC name of [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (CID 58364428) is [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.
What is the SMILES notation for [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
The canonical SMILES for [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is O=C1C[C@]2(C(=O)CS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCN(C2CC2)C(=O)C2C[C@H](OC(=O)N3Cc4cc5c(cc4C3)OCO5)C[C@@H]12.
What is the InChIKey of [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
The InChIKey is CHCLAYHVFIZAQL-FJJVQKMZSA-N. The full InChI is InChI=1S/C35H42N2O9S/c38-29-16-35(32(39)19-47(42,43)26-8-9-26)15-23(35)5-3-1-2-4-10-37(24-6-7-24)33(40)28-14-25(13-27(28)29)46-34(41)36-17-21-11-30-31(45-20-44-30)12-22(21)18-36/h3,5,11-12,23-28H,1-2,4,6-10,13-20H2/b5-3-/t23-,25-,27-,28?,35-/m1/s1.
What are the key properties of [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
[(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate has a molecular weight of 666.79 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,7Z,17R)-13-cyclopropyl-4-(2-cyclopropylsulfonylacetyl)-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is sourced from PubChem (CID 58364428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).