[(1S,4R,6S,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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

C40H50FN5O8 — CID 90839906

About [(1S,4R,6S,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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 90839906) has the molecular formula C40H50FN5O8 and a molecular weight of 747.87 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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: 90839906
• Molecular Formula: C40H50FN5O8
• Molecular Weight: 747.87 g/mol
• Exact Mass: 747.36
• IUPAC Name: [(1S,4R,6S,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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: Cc1ccc(ONC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)cc1C
• InChI: InChI=1S/C40H50FN5O8/c1-24-16-17-28(18-25(24)2)54-44-36(49)40-20-27(40)13-9-7-6-8-10-15-32(42-37(50)53-39(3,4)5)35(48)46-22-29(19-33(46)34(47)43-40)52-38(51)45-21-26-12-11-14-31(41)30(26)23-45/h9,11-14,16-18,27,29,32-33H,6-8,10,15,19-23H2,1-5H3,(H,42,50)(H,43,47)(H,44,49)/t27-,29-,32+,33+,40-/m1/s1
• InChIKey: DFGTYCMDOINUGM-HQEJLUCASA-N
• XLogP: 5.26
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.87
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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 90839906) is [(1S,4R,6S,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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 Cc1ccc(ONC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)cc1C.

What is the InChIKey of [(1S,4R,6S,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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 DFGTYCMDOINUGM-HQEJLUCASA-N. The full InChI is InChI=1S/C40H50FN5O8/c1-24-16-17-28(18-25(24)2)54-44-36(49)40-20-27(40)13-9-7-6-8-10-15-32(42-37(50)53-39(3,4)5)35(48)46-22-29(19-33(46)34(47)43-40)52-38(51)45-21-26-12-11-14-31(41)30(26)23-45/h9,11-14,16-18,27,29,32-33H,6-8,10,15,19-23H2,1-5H3,(H,42,50)(H,43,47)(H,44,49)/t27-,29-,32+,33+,40-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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,14S,18R)-4-[(3,4-dimethylphenoxy)carbamoyl]-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 747.87 g/mol, XLogP of 5.26, 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-[(3,4-dimethylphenoxy)carbamoyl]-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 90839906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).