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

C33H41FN6O6 — CID 91461470

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

[(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-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 91461470) has the molecular formula C33H41FN6O6 and a molecular weight of 636.73 g/mol. Its IUPAC name is [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-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: [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-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: 91461470
• Molecular Formula: C33H41FN6O6
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.31
• IUPAC Name: [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)C(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NC#N)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C33H41FN6O6/c1-32(2,3)29(43)37-25-13-8-6-4-5-7-11-21-15-33(21,30(44)36-19-35)38-27(41)26-14-22(17-40(26)28(25)42)46-31(45)39-16-20-10-9-12-24(34)23(20)18-39/h7,9-12,21-22,25-26H,4-6,8,13-18H2,1-3H3,(H,36,44)(H,37,43)(H,38,41)/t21-,22-,25+,26?,33-/m1/s1
• InChIKey: NPUWYHRLALLNKP-FCELNPAISA-N
• XLogP: 2.77
• TPSA: 160.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-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 [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 91461470) is [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-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 [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-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 [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)C(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NC#N)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-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 NPUWYHRLALLNKP-FCELNPAISA-N. The full InChI is InChI=1S/C33H41FN6O6/c1-32(2,3)29(43)37-25-13-8-6-4-5-7-11-21-15-33(21,30(44)36-19-35)38-27(41)26-14-22(17-40(26)28(25)42)46-31(45)39-16-20-10-9-12-24(34)23(20)18-39/h7,9-12,21-22,25-26H,4-6,8,13-18H2,1-3H3,(H,36,44)(H,37,43)(H,38,41)/t21-,22-,25+,26?,33-/m1/s1.

What are the key properties of [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-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 636.73 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S,14S,18R)-4-(cyanocarbamoyl)-14-(2,2-dimethylpropanoylamino)-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 91461470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).