[(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

C38H46ClN5O9S — CID 86574084

IUPAC[(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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C38H46ClN5O9S/c1-37(2,3)53-35(48)40-30-14-8-6-4-5-7-13-26-20-38(26,34(47)42-54(50,51)29-17-15-27(39)16-18-29)41-32(45)31-19-28(23-44(31)33(30)46)52-36(49)43-21-24-11-9-10-12-25(24)22-43/h7,9-13,15-18,26,28,30-31H,4-6,8,14,19-23H2,1-3H3,(H,40,48)(H,41,45)(H,42,47)/t26-,28-,30-,31+,38-/m1/s1
InChIKeyQKBFUABRKXADNE-NXTPLOQDSA-N
MW784.33 g/mol
LogP4.56
Rot. Bonds5

About [(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

[(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 (PubChem CID 86574084) has the molecular formula C38H46ClN5O9S and a molecular weight of 784.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86574084
Molecular FormulaC38H46ClN5O9S
Molecular Weight784.33 g/mol
Exact Mass783.27
IUPAC Name[(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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C38H46ClN5O9S/c1-37(2,3)53-35(48)40-30-14-8-6-4-5-7-13-26-20-38(26,34(47)42-54(50,51)29-17-15-27(39)16-18-29)41-32(45)31-19-28(23-44(31)33(30)46)52-36(49)43-21-24-11-9-10-12-25(24)22-43/h7,9-13,15-18,26,28,30-31H,4-6,8,14,19-23H2,1-3H3,(H,40,48)(H,41,45)(H,42,47)/t26-,28-,30-,31+,38-/m1/s1
InChIKeyQKBFUABRKXADNE-NXTPLOQDSA-N
XLogP4.56
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.33
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
2-chloro-5-[[(1S,4R,6S,7E,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-carbonyl]sulfamoyl]-4-fluorobenzoic acid
CID 68861087
[(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,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
[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)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-propan-2-yloxyphenyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90712933
[(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,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,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-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 91049738
[(7Z)-4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-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 70294900

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.
What is the InChIKey of [(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?
The InChIKey is QKBFUABRKXADNE-NXTPLOQDSA-N. The full InChI is InChI=1S/C38H46ClN5O9S/c1-37(2,3)53-35(48)40-30-14-8-6-4-5-7-13-26-20-38(26,34(47)42-54(50,51)29-17-15-27(39)16-18-29)41-32(45)31-19-28(23-44(31)33(30)46)52-36(49)43-21-24-11-9-10-12-25(24)22-43/h7,9-13,15-18,26,28,30-31H,4-6,8,14,19-23H2,1-3H3,(H,40,48)(H,41,45)(H,42,47)/t26-,28-,30-,31+,38-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 784.33 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86574084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).