tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate

C33H41N5O6 — CID 146317103

About tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate

tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate (PubChem CID 146317103) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate
• PubChem CID: 146317103
• Molecular Formula: C33H41N5O6
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.31
• IUPAC Name: tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate
• SMILES: Cc1ccc2cc(-c3cn(C(=O)OC(C)(C)C)c(C(CCCCCC(=O)c4ncco4)NC(=O)OC(C)(C)C)n3)ccc2n1
• InChI: InChI=1S/C33H41N5O6/c1-21-13-14-22-19-23(15-16-24(22)35-21)26-20-38(31(41)44-33(5,6)7)28(36-26)25(37-30(40)43-32(2,3)4)11-9-8-10-12-27(39)29-34-17-18-42-29/h13-20,25H,8-12H2,1-7H3,(H,37,40)
• InChIKey: ZDDFYWAQLYBBIM-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 138.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate (CID 146317103) is tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate is Cc1ccc2cc(-c3cn(C(=O)OC(C)(C)C)c(C(CCCCCC(=O)c4ncco4)NC(=O)OC(C)(C)C)n3)ccc2n1.

What is the InChIKey of tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate?

The InChIKey is ZDDFYWAQLYBBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O6/c1-21-13-14-22-19-23(15-16-24(22)35-21)26-20-38(31(41)44-33(5,6)7)28(36-26)25(37-30(40)43-32(2,3)4)11-9-8-10-12-27(39)29-34-17-18-42-29/h13-20,25H,8-12H2,1-7H3,(H,37,40).

What are the key properties of tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate?

tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate is sourced from PubChem (CID 146317103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).