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

C36H49N5O7 — CID 91366826

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

[(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 91366826) has the molecular formula C36H49N5O7 and a molecular weight of 663.82 g/mol. Its IUPAC name is [(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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: [(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 91366826
• Molecular Formula: C36H49N5O7
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.36
• IUPAC Name: [(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NCC2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C36H49N5O7/c1-35(2,3)48-33(45)38-28-14-8-6-4-5-7-13-26-18-36(26,32(44)37-19-23-15-16-23)39-30(42)29-17-27(22-41(29)31(28)43)47-34(46)40-20-24-11-9-10-12-25(24)21-40/h7,9-13,23,26-29H,4-6,8,14-22H2,1-3H3,(H,37,44)(H,38,45)(H,39,42)/t26-,27-,28+,29?,36-/m1/s1
• InChIKey: VIHZFDZWCKYAOA-OAPZEMQUSA-N
• XLogP: 3.92
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
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 [(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 [(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 91366826) is [(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 [(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 [(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NCC2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

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

The InChIKey is VIHZFDZWCKYAOA-OAPZEMQUSA-N. The full InChI is InChI=1S/C36H49N5O7/c1-35(2,3)48-33(45)38-28-14-8-6-4-5-7-13-26-18-36(26,32(44)37-19-23-15-16-23)39-30(42)29-17-27(22-41(29)31(28)43)47-34(46)40-20-24-11-9-10-12-25(24)21-40/h7,9-13,23,26-29H,4-6,8,14-22H2,1-3H3,(H,37,44)(H,38,45)(H,39,42)/t26-,27-,28+,29?,36-/m1/s1.

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

[(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 663.82 g/mol, XLogP of 3.92, 5 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-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 91366826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).