3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid

C41H49FN4O9 — CID 158237896

About 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid

3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 158237896) has the molecular formula C41H49FN4O9 and a molecular weight of 760.86 g/mol. Its IUPAC name is 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 158237896
• Molecular Formula: C41H49FN4O9
• Molecular Weight: 760.86 g/mol
• Exact Mass: 760.35
• IUPAC Name: 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCc2cccc(C(=O)O)c2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C41H49FN4O9/c1-40(2,3)55-38(52)44-32-16-8-6-4-5-7-14-28-19-41(28,37(51)43-21-25-11-9-12-26(17-25)36(49)50)20-34(47)33-18-29(23-46(33)35(32)48)54-39(53)45-22-27-13-10-15-31(42)30(27)24-45/h7,9-15,17,28-29,32-33H,4-6,8,16,18-24H2,1-3H3,(H,43,51)(H,44,52)(H,49,50)/b14-7-/t28-,29-,32+,33+,41-/m1/s1
• InChIKey: GFEPQNHWDMIGAG-WJRUVBHYSA-N
• XLogP: 5.64
• TPSA: 171.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.86
LogP ≤ 5	5.64
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 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid (CID 158237896) is 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCc2cccc(C(=O)O)c2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid?

The InChIKey is GFEPQNHWDMIGAG-WJRUVBHYSA-N. The full InChI is InChI=1S/C41H49FN4O9/c1-40(2,3)55-38(52)44-32-16-8-6-4-5-7-14-28-19-41(28,37(51)43-21-25-11-9-12-26(17-25)36(49)50)20-34(47)33-18-29(23-46(33)35(32)48)54-39(53)45-22-27-13-10-15-31(42)30(27)24-45/h7,9-15,17,28-29,32-33H,4-6,8,16,18-24H2,1-3H3,(H,43,51)(H,44,52)(H,49,50)/b14-7-/t28-,29-,32+,33+,41-/m1/s1.

What are the key properties of 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid?

3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 760.86 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 158237896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).