[(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

C34H41F3N6O8S — CID 91510975

About [(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

[(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 (PubChem CID 91510975) has the molecular formula C34H41F3N6O8S and a molecular weight of 750.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 91510975
• Molecular Formula: C34H41F3N6O8S
• Molecular Weight: 750.80 g/mol
• Exact Mass: 750.27
• IUPAC Name: [(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
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](NC(=O)N2CC(F)(F)C2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C34H41F3N6O8S/c35-25-9-6-7-20-15-41(17-24(20)25)32(48)51-22-13-27-28(44)39-34(30(46)40-52(49,50)23-11-12-23)14-21(34)8-4-2-1-3-5-10-26(29(45)43(27)16-22)38-31(47)42-18-33(36,37)19-42/h4,6-9,21-23,26-27H,1-3,5,10-19H2,(H,38,47)(H,39,44)(H,40,46)/t21-,22-,26+,27+,34-/m1/s1
• InChIKey: MTEFQLYVRRGYIG-MJLXZQEUSA-N
• XLogP: 2.28
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.80
LogP ≤ 5	2.28
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)-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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](NC(=O)N2CC(F)(F)C2)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)-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?

The InChIKey is MTEFQLYVRRGYIG-MJLXZQEUSA-N. The full InChI is InChI=1S/C34H41F3N6O8S/c35-25-9-6-7-20-15-41(17-24(20)25)32(48)51-22-13-27-28(44)39-34(30(46)40-52(49,50)23-11-12-23)14-21(34)8-4-2-1-3-5-10-26(29(45)43(27)16-22)38-31(47)42-18-33(36,37)19-42/h4,6-9,21-23,26-27H,1-3,5,10-19H2,(H,38,47)(H,39,44)(H,40,46)/t21-,22-,26+,27+,34-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 750.80 g/mol, XLogP of 2.28, 5 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)-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 is sourced from PubChem (CID 91510975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).