[4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)

C45H57ClN4O11 — CID 176522175

About [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)

[4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) (PubChem CID 176522175) has the molecular formula C45H57ClN4O11 and a molecular weight of 865.42 g/mol. Its IUPAC name is [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide).

Molecular Properties

• Compound Name: [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)
• PubChem CID: 176522175
• Molecular Formula: C45H57ClN4O11
• Molecular Weight: 865.42 g/mol
• Exact Mass: 864.37
• IUPAC Name: [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)
• SMILES: CC(C)(C)CN(Cc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl)C(=O)CCc1cccc(C(C)(C)C)c1.O=C=O.O=C=O
• InChI: InChI=1S/C43H57ClN4O7.2CO2/c1-40(2,3)27-48(35(49)23-16-28-14-13-15-31(24-28)41(4,5)6)26-30-19-22-33(25-34(30)44)53-36(50)29-17-20-32(21-18-29)45-37(46-38(51)54-42(7,8)9)47-39(52)55-43(10,11)12;2*2-1-3/h13-15,17-22,24-25H,16,23,26-27H2,1-12H3,(H2,45,46,47,51,52)
• InChIKey: FWWMGQTYZCHOLA-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 203.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.42
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)?

The IUPAC name of [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) (CID 176522175) is [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide).

What is the SMILES notation for [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)?

The canonical SMILES for [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) is CC(C)(C)CN(Cc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl)C(=O)CCc1cccc(C(C)(C)C)c1.O=C=O.O=C=O.

What is the InChIKey of [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)?

The InChIKey is FWWMGQTYZCHOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57ClN4O7.2CO2/c1-40(2,3)27-48(35(49)23-16-28-14-13-15-31(24-28)41(4,5)6)26-30-19-22-33(25-34(30)44)53-36(50)29-17-20-32(21-18-29)45-37(46-38(51)54-42(7,8)9)47-39(52)55-43(10,11)12;2*2-1-3/h13-15,17-22,24-25H,16,23,26-27H2,1-12H3,(H2,45,46,47,51,52);;.

What are the key properties of [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)?

[4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) has a molecular weight of 865.42 g/mol, XLogP of 8.73, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide) is sourced from PubChem (CID 176522175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).