[(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C40H47FN4O8S — CID 58177084

About [(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58177084) has the molecular formula C40H47FN4O8S and a molecular weight of 762.90 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 58177084
• Molecular Formula: C40H47FN4O8S
• Molecular Weight: 762.90 g/mol
• Exact Mass: 762.31
• IUPAC Name: [(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](Cc4cccc(C(N)=O)c4)CCCCC/C=C\[C@H]2C3)CC1
• InChI: InChI=1S/C40H47FN4O8S/c1-39(15-16-39)54(51,52)43-37(49)40-20-29(40)13-6-4-2-3-5-10-27(18-25-9-7-11-26(17-25)35(42)47)36(48)45-23-30(19-33(45)34(46)21-40)53-38(50)44-22-28-12-8-14-32(41)31(28)24-44/h6-9,11-14,17,27,29-30,33H,2-5,10,15-16,18-24H2,1H3,(H2,42,47)(H,43,49)/b13-6-/t27-,29+,30-,33+,40-/m1/s1
• InChIKey: QELZEVFMYJKHNN-VSSFMFQMSA-N
• XLogP: 4.69
• TPSA: 173.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
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 [(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58177084) is [(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](Cc4cccc(C(N)=O)c4)CCCCC/C=C\[C@H]2C3)CC1.

What is the InChIKey of [(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 QELZEVFMYJKHNN-VSSFMFQMSA-N. The full InChI is InChI=1S/C40H47FN4O8S/c1-39(15-16-39)54(51,52)43-37(49)40-20-29(40)13-6-4-2-3-5-10-27(18-25-9-7-11-26(17-25)35(42)47)36(48)45-23-30(19-33(45)34(46)21-40)53-38(50)44-22-28-12-8-14-32(41)31(28)24-44/h6-9,11-14,17,27,29-30,33H,2-5,10,15-16,18-24H2,1H3,(H2,42,47)(H,43,49)/b13-6-/t27-,29+,30-,33+,40-/m1/s1.

What are the key properties of [(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 762.90 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14R,18R)-14-[(3-carbamoylphenyl)methyl]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 58177084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).