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

C38H45FN6O8S — CID 91200977

About [(1S,4R,6S,14S,18R)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 91200977) has the molecular formula C38H45FN6O8S and a molecular weight of 764.88 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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: 91200977
• Molecular Formula: C38H45FN6O8S
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.30
• IUPAC Name: [(1S,4R,6S,14S,18R)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[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@@]23C[C@H]2C=CCCCCC[C@H](Nc2cccc(C(N)=O)c2)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C38H45FN6O8S/c1-37(15-16-37)54(51,52)43-35(49)38-19-25(38)11-5-3-2-4-6-14-30(41-26-12-7-9-23(17-26)32(40)46)34(48)45-21-27(18-31(45)33(47)42-38)53-36(50)44-20-24-10-8-13-29(39)28(24)22-44/h5,7-13,17,25,27,30-31,41H,2-4,6,14-16,18-22H2,1H3,(H2,40,46)(H,42,47)(H,43,49)/t25-,27-,30+,31+,38-/m1/s1
• InChIKey: IVZNPSJEQMIEKK-SNEUMBBGSA-N
• XLogP: 3.22
• TPSA: 197.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 91200977) is [(1S,4R,6S,14S,18R)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[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@@]23C[C@H]2C=CCCCCC[C@H](Nc2cccc(C(N)=O)c2)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of [(1S,4R,6S,14S,18R)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 IVZNPSJEQMIEKK-SNEUMBBGSA-N. The full InChI is InChI=1S/C38H45FN6O8S/c1-37(15-16-37)54(51,52)43-35(49)38-19-25(38)11-5-3-2-4-6-14-30(41-26-12-7-9-23(17-26)32(40)46)34(48)45-21-27(18-31(45)33(47)42-38)53-36(50)44-20-24-10-8-13-29(39)28(24)22-44/h5,7-13,17,25,27,30-31,41H,2-4,6,14-16,18-22H2,1H3,(H2,40,46)(H,42,47)(H,43,49)/t25-,27-,30+,31+,38-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 764.88 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 91200977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).