[(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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

C40H50FN5O10S — CID 70996071

About [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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

[(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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 (PubChem CID 70996071) has the molecular formula C40H50FN5O10S and a molecular weight of 811.93 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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
• PubChem CID: 70996071
• Molecular Formula: C40H50FN5O10S
• Molecular Weight: 811.93 g/mol
• Exact Mass: 811.33
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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
• SMILES: COc1cccc(CS(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)c1
• InChI: InChI=1S/C40H50FN5O10S/c1-39(2,3)56-37(50)42-32-17-9-7-5-6-8-14-27-20-40(27,36(49)44-57(52,53)24-25-12-10-15-28(18-25)54-4)43-34(47)33-19-29(22-46(33)35(32)48)55-38(51)45-21-26-13-11-16-31(41)30(26)23-45/h8,10-16,18,27,29,32-33H,5-7,9,17,19-24H2,1-4H3,(H,42,50)(H,43,47)(H,44,49)/b14-8-/t27-,29-,32+,33+,40-/m1/s1
• InChIKey: SHLHDOUXCRPEKA-PHHLBHHNSA-N
• XLogP: 4.19
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	811.93
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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 70996071) is [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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 is COc1cccc(CS(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)c1.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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?

The InChIKey is SHLHDOUXCRPEKA-PHHLBHHNSA-N. The full InChI is InChI=1S/C40H50FN5O10S/c1-39(2,3)56-37(50)42-32-17-9-7-5-6-8-14-27-20-40(27,36(49)44-57(52,53)24-25-12-10-15-28(18-25)54-4)43-34(47)33-19-29(22-46(33)35(32)48)55-38(51)45-21-26-13-11-16-31(41)30(26)23-45/h8,10-16,18,27,29,32-33H,5-7,9,17,19-24H2,1-4H3,(H,42,50)(H,43,47)(H,44,49)/b14-8-/t27-,29-,32+,33+,40-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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?

[(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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 has a molecular weight of 811.93 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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 is sourced from PubChem (CID 70996071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).