[(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

C35H41F4N5O8S — CID 68655134

About [(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

[(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 (PubChem CID 68655134) has the molecular formula C35H41F4N5O8S and a molecular weight of 767.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 68655134
• Molecular Formula: C35H41F4N5O8S
• Molecular Weight: 767.80 g/mol
• Exact Mass: 767.26
• IUPAC Name: [(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
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](NC(=O)C2(C(F)(F)F)CC2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C35H41F4N5O8S/c36-25-9-6-7-20-17-43(19-24(20)25)32(49)52-22-15-27-28(45)41-34(31(48)42-53(50,51)23-11-12-23)16-21(34)8-4-2-1-3-5-10-26(29(46)44(27)18-22)40-30(47)33(13-14-33)35(37,38)39/h4,6-9,21-23,26-27H,1-3,5,10-19H2,(H,40,47)(H,41,45)(H,42,48)/t21-,22-,26+,27+,34-/m1/s1
• InChIKey: FFHSGMREAWKKBP-MJLXZQEUSA-N
• XLogP: 3.08
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.80
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](NC(=O)C2(C(F)(F)F)CC2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12.

What is the InChIKey of [(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?

The InChIKey is FFHSGMREAWKKBP-MJLXZQEUSA-N. The full InChI is InChI=1S/C35H41F4N5O8S/c36-25-9-6-7-20-17-43(19-24(20)25)32(49)52-22-15-27-28(45)41-34(31(48)42-53(50,51)23-11-12-23)16-21(34)8-4-2-1-3-5-10-26(29(46)44(27)18-22)40-30(47)33(13-14-33)35(37,38)39/h4,6-9,21-23,26-27H,1-3,5,10-19H2,(H,40,47)(H,41,45)(H,42,48)/t21-,22-,26+,27+,34-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 767.80 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 68655134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).