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

C33H42FN5O9S — CID 71002768

About [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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 71002768) has the molecular formula C33H42FN5O9S and a molecular weight of 703.79 g/mol. Its IUPAC name is [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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: 71002768
• Molecular Formula: C33H42FN5O9S
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.27
• IUPAC Name: [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C(CCO)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C33H42FN5O9S/c34-25-9-6-7-20-17-38(19-24(20)25)32(45)48-22-15-27-29(42)36-33(31(44)37-49(46,47)23-11-12-23)16-21(33)8-4-2-1-3-5-10-26(30(43)39(27)18-22)35-28(41)13-14-40/h4,6-9,21-23,26-27,40H,1-3,5,10-19H2,(H,35,41)(H,36,42)(H,37,44)/b8-4-/t21-,22-,26+,27?,33-/m1/s1
• InChIKey: OZZKENQQRHCARM-DULOHLKQSA-N
• XLogP: 1.12
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	1.12
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 [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 71002768) is [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C(CCO)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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 OZZKENQQRHCARM-DULOHLKQSA-N. The full InChI is InChI=1S/C33H42FN5O9S/c34-25-9-6-7-20-17-38(19-24(20)25)32(45)48-22-15-27-29(42)36-33(31(44)37-49(46,47)23-11-12-23)16-21(33)8-4-2-1-3-5-10-26(30(43)39(27)18-22)35-28(41)13-14-40/h4,6-9,21-23,26-27,40H,1-3,5,10-19H2,(H,35,41)(H,36,42)(H,37,44)/b8-4-/t21-,22-,26+,27?,33-/m1/s1.

What are the key properties of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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 703.79 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(3-hydroxypropanoylamino)-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 71002768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).