[(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C38H49F3N6O8S — CID 90892666

IUPAC[(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(NC1CCCC1)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cccc(C(F)(F)F)c4C3)CN2C1=O
InChIInChI=1S/C38H49F3N6O8S/c39-38(40,41)29-13-8-9-23-17-18-46(22-28(23)29)36(52)55-26-19-31-32(48)44-37(34(50)45-56(53,54)27-15-16-27)20-24(37)10-4-2-1-3-5-14-30(33(49)47(31)21-26)43-35(51)42-25-11-6-7-12-25/h4,8-10,13,24-27,30-31H,1-3,5-7,11-12,14-22H2,(H,44,48)(H,45,50)(H2,42,43,51)/t24-,26-,30+,31+,37-/m1/s1
InChIKeyKTHGTIWEZMWPRB-GXBVKCAISA-N
MW806.90 g/mol
LogP3.78
Rot. Bonds6

About [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 90892666) has the molecular formula C38H49F3N6O8S and a molecular weight of 806.90 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID90892666
Molecular FormulaC38H49F3N6O8S
Molecular Weight806.90 g/mol
Exact Mass806.33
IUPAC Name[(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(NC1CCCC1)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cccc(C(F)(F)F)c4C3)CN2C1=O
InChIInChI=1S/C38H49F3N6O8S/c39-38(40,41)29-13-8-9-23-17-18-46(22-28(23)29)36(52)55-26-19-31-32(48)44-37(34(50)45-56(53,54)27-15-16-27)20-24(37)10-4-2-1-3-5-14-30(33(49)47(31)21-26)43-35(51)42-25-11-6-7-12-25/h4,8-10,13,24-27,30-31H,1-3,5-7,11-12,14-22H2,(H,44,48)(H,45,50)(H2,42,43,51)/t24-,26-,30+,31+,37-/m1/s1
InChIKeyKTHGTIWEZMWPRB-GXBVKCAISA-N
XLogP3.78
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.90
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-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,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
[(4R,6R,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 59554229
[(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] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86574051
[(1S,4R,6S,14S,18R)-14-(cyclobutylamino)-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 91572563
[(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,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,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,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68655134
(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68859320
[(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
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 71002768
[(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-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 59554437

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 90892666) is [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(NC1CCCC1)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cccc(C(F)(F)F)c4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KTHGTIWEZMWPRB-GXBVKCAISA-N. The full InChI is InChI=1S/C38H49F3N6O8S/c39-38(40,41)29-13-8-9-23-17-18-46(22-28(23)29)36(52)55-26-19-31-32(48)44-37(34(50)45-56(53,54)27-15-16-27)20-24(37)10-4-2-1-3-5-14-30(33(49)47(31)21-26)43-35(51)42-25-11-6-7-12-25/h4,8-10,13,24-27,30-31H,1-3,5-7,11-12,14-22H2,(H,44,48)(H,45,50)(H2,42,43,51)/t24-,26-,30+,31+,37-/m1/s1.
What are the key properties of [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 806.90 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 90892666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).