[(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

C39H47F3N6O9S — CID 86574108

IUPAC[(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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C39H47F3N6O9S/c1-37(2,3)57-35(52)43-30-14-8-6-4-5-7-13-27-20-38(27,34(51)46-58(54,55)45-28-17-15-26(16-18-28)39(40,41)42)44-32(49)31-19-29(23-48(31)33(30)50)56-36(53)47-21-24-11-9-10-12-25(24)22-47/h7,9-13,15-18,27,29-31,45H,4-6,8,14,19-23H2,1-3H3,(H,43,52)(H,44,49)(H,46,51)/t27-,29-,30-,31+,38-/m1/s1
InChIKeySOJUDKFVBNBGFB-IQLBMZOHSA-N
MW832.90 g/mol
LogP4.89
Rot. Bonds6

About [(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

[(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 (PubChem CID 86574108) has the molecular formula C39H47F3N6O9S and a molecular weight of 832.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86574108
Molecular FormulaC39H47F3N6O9S
Molecular Weight832.90 g/mol
Exact Mass832.31
IUPAC Name[(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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C39H47F3N6O9S/c1-37(2,3)57-35(52)43-30-14-8-6-4-5-7-13-27-20-38(27,34(51)46-58(54,55)45-28-17-15-26(16-18-28)39(40,41)42)44-32(49)31-19-29(23-48(31)33(30)50)56-36(53)47-21-24-11-9-10-12-25(24)22-47/h7,9-13,15-18,27,29-31,45H,4-6,8,14,19-23H2,1-3H3,(H,43,52)(H,44,49)(H,46,51)/t27-,29-,30-,31+,38-/m1/s1
InChIKeySOJUDKFVBNBGFB-IQLBMZOHSA-N
XLogP4.89
TPSA192.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.90
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[4-(cyclopentylsulfamoylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 68861901
[(1S,4R,6S,14S,18R)-4-(benzenesulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 91171396
[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 90860500
[(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 59554459
[(1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(morpholin-4-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 86573999
[(1S,4R,6S,14R,18R)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 86574084
(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68792214
[(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate
CID 86574080
[(1S,4S,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25141966
[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70330789
[(1S,4R,6S,7Z,14S,18R)-4-[(4-cyanophenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70949741

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.
What is the InChIKey of [(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?
The InChIKey is SOJUDKFVBNBGFB-IQLBMZOHSA-N. The full InChI is InChI=1S/C39H47F3N6O9S/c1-37(2,3)57-35(52)43-30-14-8-6-4-5-7-13-27-20-38(27,34(51)46-58(54,55)45-28-17-15-26(16-18-28)39(40,41)42)44-32(49)31-19-29(23-48(31)33(30)50)56-36(53)47-21-24-11-9-10-12-25(24)22-47/h7,9-13,15-18,27,29-31,45H,4-6,8,14,19-23H2,1-3H3,(H,43,52)(H,44,49)(H,46,51)/t27-,29-,30-,31+,38-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 832.90 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86574108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).