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

C37H50N4O9S — CID 158414934

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

[(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 158414934) has the molecular formula C37H50N4O9S and a molecular weight of 726.89 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 158414934
• Molecular Formula: C37H50N4O9S
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.33
• IUPAC Name: [(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C37H50N4O9S/c1-35(2,3)50-30(42)18-24-12-8-6-5-7-9-15-27-20-37(27,33(45)39-51(47,48)36(4)16-17-36)38-31(43)29-19-28(23-41(29)32(24)44)49-34(46)40-21-25-13-10-11-14-26(25)22-40/h9-11,13-15,24,27-29H,5-8,12,16-23H2,1-4H3,(H,38,43)(H,39,45)/b15-9-/t24-,27-,28-,29+,37-/m1/s1
• InChIKey: ODHJRQKMJQWAJR-RSRNNVDYSA-N
• XLogP: 3.85
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 158414934) is [(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is ODHJRQKMJQWAJR-RSRNNVDYSA-N. The full InChI is InChI=1S/C37H50N4O9S/c1-35(2,3)50-30(42)18-24-12-8-6-5-7-9-15-27-20-37(27,33(45)39-51(47,48)36(4)16-17-36)38-31(43)29-19-28(23-41(29)32(24)44)49-34(46)40-21-25-13-10-11-14-26(25)22-40/h9-11,13-15,24,27-29H,5-8,12,16-23H2,1-4H3,(H,38,43)(H,39,45)/b15-9-/t24-,27-,28-,29+,37-/m1/s1.

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

[(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 726.89 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 158414934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).