tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate

C33H44N4O6 — CID 71202610

About tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate

tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 71202610) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate
• PubChem CID: 71202610
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(CCCC1CC1(C(=O)OC(C)(C)C)c1cn(-c2ccc3ccccc3n2)cn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H44N4O6/c1-30(2,3)41-27(38)33(25-20-36(21-34-25)26-17-16-22-13-10-11-15-24(22)35-26)19-23(33)14-12-18-37(28(39)42-31(4,5)6)29(40)43-32(7,8)9/h10-11,13,15-17,20-21,23H,12,14,18-19H2,1-9H3
• InChIKey: YXBMHZSYHQXKBM-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 112.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate (CID 71202610) is tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)N(CCCC1CC1(C(=O)OC(C)(C)C)c1cn(-c2ccc3ccccc3n2)cn1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?

The InChIKey is YXBMHZSYHQXKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-30(2,3)41-27(38)33(25-20-36(21-34-25)26-17-16-22-13-10-11-15-24(22)35-26)19-23(33)14-12-18-37(28(39)42-31(4,5)6)29(40)43-32(7,8)9/h10-11,13,15-17,20-21,23H,12,14,18-19H2,1-9H3.

What are the key properties of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate?

tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 592.74 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-(1-quinolin-2-ylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71202610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).