[(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C42H51FN4O9 — CID 148899406

About [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[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-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 148899406) has the molecular formula C42H51FN4O9 and a molecular weight of 774.89 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[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-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 148899406
• Molecular Formula: C42H51FN4O9
• Molecular Weight: 774.89 g/mol
• Exact Mass: 774.36
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: COC(=O)c1cccc(CNC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]2C3)c1
• InChI: InChI=1S/C42H51FN4O9/c1-41(2,3)56-39(52)45-33-17-9-7-5-6-8-15-29-20-42(29,38(51)44-22-26-12-10-13-27(18-26)37(50)54-4)21-35(48)34-19-30(24-47(34)36(33)49)55-40(53)46-23-28-14-11-16-32(43)31(28)25-46/h8,10-16,18,29-30,33-34H,5-7,9,17,19-25H2,1-4H3,(H,44,51)(H,45,52)/b15-8-/t29-,30-,33+,34+,42-/m1/s1
• InChIKey: PGMMELDXZLOUGD-IALZJQRESA-N
• XLogP: 5.73
• TPSA: 160.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.89
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[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-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 148899406) is [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[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-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[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-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is COC(=O)c1cccc(CNC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]2C3)c1.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is PGMMELDXZLOUGD-IALZJQRESA-N. The full InChI is InChI=1S/C42H51FN4O9/c1-41(2,3)56-39(52)45-33-17-9-7-5-6-8-15-29-20-42(29,38(51)44-22-26-12-10-13-27(18-26)37(50)54-4)21-35(48)34-19-30(24-47(34)36(33)49)55-40(53)46-23-28-14-11-16-32(43)31(28)25-46/h8,10-16,18,29-30,33-34H,5-7,9,17,19-25H2,1-4H3,(H,44,51)(H,45,52)/b15-8-/t29-,30-,33+,34+,42-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[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-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 774.89 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 148899406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).