tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide

C46H59ClN4O11 — CID 176525650

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

tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide (PubChem CID 176525650) has the molecular formula C46H59ClN4O11 and a molecular weight of 879.45 g/mol. Its IUPAC name is tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide
• PubChem CID: 176525650
• Molecular Formula: C46H59ClN4O11
• Molecular Weight: 879.45 g/mol
• Exact Mass: 878.39
• IUPAC Name: tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide
• SMILES: CC(CC(=O)N(Cc1cccc(C(=O)OC(C)(C)C)c1)CC(C)(C)C)c1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl.O=C=O
• InChI: InChI=1S/C45H59ClN4O9.CO2/c1-28(23-36(51)50(27-42(2,3)4)26-29-15-14-16-31(24-29)38(53)57-43(5,6)7)34-22-21-33(25-35(34)46)56-37(52)30-17-19-32(20-18-30)47-39(48-40(54)58-44(8,9)10)49-41(55)59-45(11,12)13;2-1-3/h14-22,24-25,28H,23,26-27H2,1-13H3,(H2,47,48,49,54,55)
• InChIKey: FBIFNODZMSWCLY-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 196.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.45
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide?

The IUPAC name of tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide (CID 176525650) is tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide.

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

The canonical SMILES for tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide is CC(CC(=O)N(Cc1cccc(C(=O)OC(C)(C)C)c1)CC(C)(C)C)c1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl.O=C=O.

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

The InChIKey is FBIFNODZMSWCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59ClN4O9.CO2/c1-28(23-36(51)50(27-42(2,3)4)26-29-15-14-16-31(24-29)38(53)57-43(5,6)7)34-22-21-33(25-35(34)46)56-37(52)30-17-19-32(20-18-30)47-39(48-40(54)58-44(8,9)10)49-41(55)59-45(11,12)13;2-1-3/h14-22,24-25,28H,23,26-27H2,1-13H3,(H2,47,48,49,54,55);.

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

tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide has a molecular weight of 879.45 g/mol, XLogP of 9.54, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]butanoyl-(2,2-dimethylpropyl)amino]methyl]benzoate;carbon dioxide is sourced from PubChem (CID 176525650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).