tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid)

C59H59N9O13 — CID 135001936

About tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid)

tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid) (PubChem CID 135001936) has the molecular formula C59H59N9O13 and a molecular weight of 1102.17 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid).

Molecular Properties

• Compound Name: tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid)
• PubChem CID: 135001936
• Molecular Formula: C59H59N9O13
• Molecular Weight: 1102.17 g/mol
• Exact Mass: 1101.42
• IUPAC Name: tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid)
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C45H49N7O5.2C7H5NO4/c1-44(2,3)56-42(53)50-20-10-14-35(50)39-46-25-32(48-39)28-17-19-34-30(22-28)23-37-31-18-16-29(24-38(31)55-41(52(34)37)27-12-8-7-9-13-27)33-26-47-40(49-33)36-15-11-21-51(36)43(54)57-45(4,5)6;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h7-9,12-13,16-19,22-26,35-36,41H,10-11,14-15,20-21H2,1-6H3,(H,46,48)(H,47,49);2*1-4H,(H,9,10)
• InChIKey: IIZHPYRZKNFJSX-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 291.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.17
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid)?

The IUPAC name of tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid) (CID 135001936) is tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid).

What is the SMILES notation for tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid)?

The canonical SMILES for tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid) is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid)?

The InChIKey is IIZHPYRZKNFJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N7O5.2C7H5NO4/c1-44(2,3)56-42(53)50-20-10-14-35(50)39-46-25-32(48-39)28-17-19-34-30(22-28)23-37-31-18-16-29(24-38(31)55-41(52(34)37)27-12-8-7-9-13-27)33-26-47-40(49-33)36-15-11-21-51(36)43(54)57-45(4,5)6;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h7-9,12-13,16-19,22-26,35-36,41H,10-11,14-15,20-21H2,1-6H3,(H,46,48)(H,47,49);2*1-4H,(H,9,10).

What are the key properties of tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid)?

tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid) has a molecular weight of 1102.17 g/mol, XLogP of 12.76, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;bis(4-nitrobenzoic acid) is sourced from PubChem (CID 135001936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).