[(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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

C40H53FN6O9S — CID 91210797

IUPAC[(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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
SMILESCC(=O)N[C@H](C(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)C1CCCCC1
InChIInChI=1S/C40H53FN6O9S/c1-24(48)42-34(25-11-6-5-7-12-25)36(50)43-32-16-9-4-2-3-8-14-27-20-40(27,38(52)45-57(54,55)29-17-18-29)44-35(49)33-19-28(22-47(33)37(32)51)56-39(53)46-21-26-13-10-15-31(41)30(26)23-46/h8,10,13-15,25,27-29,32-34H,2-7,9,11-12,16-23H2,1H3,(H,42,48)(H,43,50)(H,44,49)(H,45,52)/t27-,28-,32+,33?,34+,40-/m1/s1
InChIKeyVEHNGGMRVODDAJ-ATVUSUHTSA-N
MW812.96 g/mol
LogP2.82
Rot. Bonds8

About [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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

[(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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 (PubChem CID 91210797) has the molecular formula C40H53FN6O9S and a molecular weight of 812.96 g/mol. Its IUPAC name is [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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.

Molecular Properties

Compound Name[(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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
PubChem CID91210797
Molecular FormulaC40H53FN6O9S
Molecular Weight812.96 g/mol
Exact Mass812.36
IUPAC Name[(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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
SMILESCC(=O)N[C@H](C(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)C1CCCCC1
InChIInChI=1S/C40H53FN6O9S/c1-24(48)42-34(25-11-6-5-7-12-25)36(50)43-32-16-9-4-2-3-8-14-27-20-40(27,38(52)45-57(54,55)29-17-18-29)44-35(49)33-19-28(22-47(33)37(32)51)56-39(53)46-21-26-13-10-15-31(41)30(26)23-46/h8,10,13-15,25,27-29,32-34H,2-7,9,11-12,16-23H2,1H3,(H,42,48)(H,43,50)(H,44,49)(H,45,52)/t27-,28-,32+,33?,34+,40-/m1/s1
InChIKeyVEHNGGMRVODDAJ-ATVUSUHTSA-N
XLogP2.82
TPSA200.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.96
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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 with MolForge

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Related Compounds

[(1S,4R,6R,7Z,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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 59554281
[(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,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-(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
[(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
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-methylcyclopropyl)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 68911833
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91510975
[(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)-4-(cyclopropylsulfonylcarbamoyl)-14-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143443385
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-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 87366388

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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?
The IUPAC name of [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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 91210797) is [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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.
What is the SMILES notation for [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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?
The canonical SMILES for [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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 is CC(=O)N[C@H](C(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)C1CCCCC1.
What is the InChIKey of [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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?
The InChIKey is VEHNGGMRVODDAJ-ATVUSUHTSA-N. The full InChI is InChI=1S/C40H53FN6O9S/c1-24(48)42-34(25-11-6-5-7-12-25)36(50)43-32-16-9-4-2-3-8-14-27-20-40(27,38(52)45-57(54,55)29-17-18-29)44-35(49)33-19-28(22-47(33)37(32)51)56-39(53)46-21-26-13-10-15-31(41)30(26)23-46/h8,10,13-15,25,27-29,32-34H,2-7,9,11-12,16-23H2,1H3,(H,42,48)(H,43,50)(H,44,49)(H,45,52)/t27-,28-,32+,33?,34+,40-/m1/s1.
What are the key properties of [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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?
[(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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 has a molecular weight of 812.96 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-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 is sourced from PubChem (CID 91210797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).