[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

C38H49N3O11S — CID 58364350

About [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (PubChem CID 58364350) has the molecular formula C38H49N3O11S and a molecular weight of 755.89 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
• PubChem CID: 58364350
• Molecular Formula: C38H49N3O11S
• Molecular Weight: 755.89 g/mol
• Exact Mass: 755.31
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)CS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc5c(c4C3)OCO5)CN2C1=O
• InChI: InChI=1S/C38H49N3O11S/c1-37(2,3)52-35(45)39-28-10-8-6-4-5-7-9-24-16-38(24,32(43)21-53(47,48)26-12-13-26)17-30(42)29-15-25(19-41(29)34(28)44)51-36(46)40-18-23-11-14-31-33(27(23)20-40)50-22-49-31/h7,9,11,14,24-26,28-29H,4-6,8,10,12-13,15-22H2,1-3H3,(H,39,45)/b9-7-/t24-,25-,28+,29+,38-/m1/s1
• InChIKey: XZEPWSXXKXLKLS-BKNFAYQPSA-N
• XLogP: 4.36
• TPSA: 174.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (CID 58364350) is [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)CS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc5c(c4C3)OCO5)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?

The InChIKey is XZEPWSXXKXLKLS-BKNFAYQPSA-N. The full InChI is InChI=1S/C38H49N3O11S/c1-37(2,3)52-35(45)39-28-10-8-6-4-5-7-9-24-16-38(24,32(43)21-53(47,48)26-12-13-26)17-30(42)29-15-25(19-41(29)34(28)44)51-36(46)40-18-23-11-14-31-33(27(23)20-40)50-22-49-31/h7,9,11,14,24-26,28-29H,4-6,8,10,12-13,15-22H2,1-3H3,(H,39,45)/b9-7-/t24-,25-,28+,29+,38-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate has a molecular weight of 755.89 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is sourced from PubChem (CID 58364350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).