[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

C36H50N4O7 — CID 153046468

About [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 153046468) has the molecular formula C36H50N4O7 and a molecular weight of 650.82 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 153046468
• Molecular Formula: C36H50N4O7
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.37
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: CCCNC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2
• InChI: InChI=1S/C36H50N4O7/c1-5-17-37-32(43)36-19-26(36)15-9-7-6-8-10-16-28(38-33(44)47-35(2,3)4)31(42)40-23-27(18-29(40)30(41)20-36)46-34(45)39-21-24-13-11-12-14-25(24)22-39/h9,11-15,26-29H,5-8,10,16-23H2,1-4H3,(H,37,43)(H,38,44)/b15-9-/t26-,27-,28+,29+,36-/m1/s1
• InChIKey: VGRYGNBABSVYTL-IWHVGVBPSA-N
• XLogP: 5.01
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 153046468) is [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is CCCNC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2.

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

The InChIKey is VGRYGNBABSVYTL-IWHVGVBPSA-N. The full InChI is InChI=1S/C36H50N4O7/c1-5-17-37-32(43)36-19-26(36)15-9-7-6-8-10-16-28(38-33(44)47-35(2,3)4)31(42)40-23-27(18-29(40)30(41)20-36)46-34(45)39-21-24-13-11-12-14-25(24)22-39/h9,11-15,26-29H,5-8,10,16-23H2,1-4H3,(H,37,43)(H,38,44)/b15-9-/t26-,27-,28+,29+,36-/m1/s1.

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

[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 650.82 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 153046468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).