[(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate

C31H42N6O9S2 — CID 66870525

IUPAC[(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C/CCCCCNC(=O)N2C1
InChIInChI=1S/C31H42N6O9S2/c1-35(2)48(44,45)24-11-12-25-20(16-24)13-15-36(25)30(41)46-22-17-26-27(38)33-31(28(39)34-47(42,43)23-9-10-23)18-21(31)8-6-4-3-5-7-14-32-29(40)37(26)19-22/h6,8,11-12,16,21-23,26H,3-5,7,9-10,13-15,17-19H2,1-2H3,(H,32,40)(H,33,38)(H,34,39)/b8-6+
InChIKeyNUWXIDWSJWQQCF-SOFGYWHQSA-N
MW706.84 g/mol
LogP1.20
Rot. Bonds6

About [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate

[(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 66870525) has the molecular formula C31H42N6O9S2 and a molecular weight of 706.84 g/mol. Its IUPAC name is [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name[(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate
PubChem CID66870525
Molecular FormulaC31H42N6O9S2
Molecular Weight706.84 g/mol
Exact Mass706.25
IUPAC Name[(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C/CCCCCNC(=O)N2C1
InChIInChI=1S/C31H42N6O9S2/c1-35(2)48(44,45)24-11-12-25-20(16-24)13-15-36(25)30(41)46-22-17-26-27(38)33-31(28(39)34-47(42,43)23-9-10-23)18-21(31)8-6-4-3-5-7-14-32-29(40)37(26)19-22/h6,8,11-12,16,21-23,26H,3-5,7,9-10,13-15,17-19H2,1-2H3,(H,32,40)(H,33,38)(H,34,39)/b8-6+
InChIKeyNUWXIDWSJWQQCF-SOFGYWHQSA-N
XLogP1.20
TPSA191.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.84
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68859268
[(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,18R)-N-cyclopropylsulfonyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 121382271
[(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride
CID 162134379
[(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91308103
[(1S,4R,6S,7E,14S,18R)-14-(tert-butylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,6-dichloro-1,3-dihydroisoindole-2-carboxylate
CID 68859126
[(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91271416
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(oxan-4-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 90981443
[(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,6S,7Z,14S,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] 5-chloro-1,3-dihydroisoindole-2-carboxylate
CID 70331292
[(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 66870601
(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91431596

Frequently Asked Questions

What is the IUPAC name of [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate (CID 66870525) is [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate is CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C/CCCCCNC(=O)N2C1.
What is the InChIKey of [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is NUWXIDWSJWQQCF-SOFGYWHQSA-N. The full InChI is InChI=1S/C31H42N6O9S2/c1-35(2)48(44,45)24-11-12-25-20(16-24)13-15-36(25)30(41)46-22-17-26-27(38)33-31(28(39)34-47(42,43)23-9-10-23)18-21(31)8-6-4-3-5-7-14-32-29(40)37(26)19-22/h6,8,11-12,16,21-23,26H,3-5,7,9-10,13-15,17-19H2,1-2H3,(H,32,40)(H,33,38)(H,34,39)/b8-6+.
What are the key properties of [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate?
[(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 706.84 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 66870525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).