[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C43H49FN6O9S — CID 90787871

About [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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 90787871) has the molecular formula C43H49FN6O9S and a molecular weight of 844.96 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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: 90787871
• Molecular Formula: C43H49FN6O9S
• Molecular Weight: 844.96 g/mol
• Exact Mass: 844.33
• IUPAC Name: [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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: CC(C)(Nc1c(N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)c(=O)c1=O)c1ccccc1
• InChI: InChI=1S/C43H49FN6O9S/c1-42(2,26-13-8-6-9-14-26)46-35-34(36(51)37(35)52)45-32-17-10-5-3-4-7-15-27-21-43(27,40(55)48-60(57,58)29-18-19-29)47-38(53)33-20-28(23-50(33)39(32)54)59-41(56)49-22-25-12-11-16-31(44)30(25)24-49/h6-9,11-16,27-29,32-33,45-46H,3-5,10,17-24H2,1-2H3,(H,47,53)(H,48,55)/t27-,28-,32+,33+,43-/m1/s1
• InChIKey: VFEXMMJEMBKJCT-YFHYVENTSA-N
• XLogP: 3.67
• TPSA: 200.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.96
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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 90787871) is [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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 CC(C)(Nc1c(N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)c(=O)c1=O)c1ccccc1.

What is the InChIKey of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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 VFEXMMJEMBKJCT-YFHYVENTSA-N. The full InChI is InChI=1S/C43H49FN6O9S/c1-42(2,26-13-8-6-9-14-26)46-35-34(36(51)37(35)52)45-32-17-10-5-3-4-7-15-27-21-43(27,40(55)48-60(57,58)29-18-19-29)47-38(53)33-20-28(23-50(33)39(32)54)59-41(56)49-22-25-12-11-16-31(44)30(25)24-49/h6-9,11-16,27-29,32-33,45-46H,3-5,10,17-24H2,1-2H3,(H,47,53)(H,48,55)/t27-,28-,32+,33+,43-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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 844.96 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(2-phenylpropan-2-ylamino)cyclobuten-1-yl]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 90787871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).