[(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H46ClFN6O9S — CID 91170720

IUPAC[(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCCC1
InChIInChI=1S/C39H46ClFN6O9S/c40-26-15-17-27(18-16-26)44-57(53,54)45-36(50)39-20-25(39)10-4-2-1-3-5-14-32(42-37(51)55-28-11-6-7-12-28)35(49)47-22-29(19-33(47)34(48)43-39)56-38(52)46-21-24-9-8-13-31(41)30(24)23-46/h4,8-10,13,15-18,25,28-29,32-33,44H,1-3,5-7,11-12,14,19-23H2,(H,42,51)(H,43,48)(H,45,50)/t25-,29-,32+,33+,39-/m1/s1
InChIKeyWSNLAVAPQRSJRL-WZWKOFAISA-N
MW829.35 g/mol
LogP4.81
Rot. Bonds7

About [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 91170720) has the molecular formula C39H46ClFN6O9S and a molecular weight of 829.35 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID91170720
Molecular FormulaC39H46ClFN6O9S
Molecular Weight829.35 g/mol
Exact Mass828.27
IUPAC Name[(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCCC1
InChIInChI=1S/C39H46ClFN6O9S/c40-26-15-17-27(18-16-26)44-57(53,54)45-36(50)39-20-25(39)10-4-2-1-3-5-14-32(42-37(51)55-28-11-6-7-12-28)35(49)47-22-29(19-33(47)34(48)43-39)56-38(52)46-21-24-9-8-13-31(41)30(24)23-46/h4,8-10,13,15-18,25,28-29,32-33,44H,1-3,5-7,11-12,14,19-23H2,(H,42,51)(H,43,48)(H,45,50)/t25-,29-,32+,33+,39-/m1/s1
InChIKeyWSNLAVAPQRSJRL-WZWKOFAISA-N
XLogP4.81
TPSA192.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.35
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 173464942
(1S,4R,7Z,14R,18R)-14-(cyclobutyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 42598363
[(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride
CID 159347611
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68655090
[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25016187
[(1S,4R,6S,14S,18R)-4-[(3-chlorophenyl)methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91577008
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91466827
[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 90808175
[(1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(trifluoromethyl)phenyl]sulfamoylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 86574108
[(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70294026
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554154
[(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89084383

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 91170720) is [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCCC1.
What is the InChIKey of [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WSNLAVAPQRSJRL-WZWKOFAISA-N. The full InChI is InChI=1S/C39H46ClFN6O9S/c40-26-15-17-27(18-16-26)44-57(53,54)45-36(50)39-20-25(39)10-4-2-1-3-5-14-32(42-37(51)55-28-11-6-7-12-28)35(49)47-22-29(19-33(47)34(48)43-39)56-38(52)46-21-24-9-8-13-31(41)30(24)23-46/h4,8-10,13,15-18,25,28-29,32-33,44H,1-3,5-7,11-12,14,19-23H2,(H,42,51)(H,43,48)(H,45,50)/t25-,29-,32+,33+,39-/m1/s1.
What are the key properties of [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 829.35 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 91170720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).