tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C27H44N4O6 — CID 91536331

About tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 91536331) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 91536331
• Molecular Formula: C27H44N4O6
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.33
• IUPAC Name: tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)ONC(=O)C12CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C27H44N4O6/c1-25(2,3)36-24(35)28-19-14-11-9-7-8-10-13-18-17-27(18,23(34)30-37-26(4,5)6)29-21(32)20-15-12-16-31(20)22(19)33/h10,13,18-20H,7-9,11-12,14-17H2,1-6H3,(H,28,35)(H,29,32)(H,30,34)
• InChIKey: DJJFRERRFHBPFP-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 91536331) is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)ONC(=O)C12CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)N2.

What is the InChIKey of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is DJJFRERRFHBPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-25(2,3)36-24(35)28-19-14-11-9-7-8-10-13-18-17-27(18,23(34)30-37-26(4,5)6)29-21(32)20-15-12-16-31(20)22(19)33/h10,13,18-20H,7-9,11-12,14-17H2,1-6H3,(H,28,35)(H,29,32)(H,30,34).

What are the key properties of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 91536331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).