tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate

C45H57ClN4O11 — CID 136611456

About tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate

tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate (PubChem CID 136611456) has the molecular formula C45H57ClN4O11 and a molecular weight of 865.42 g/mol. Its IUPAC name is tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate
• PubChem CID: 136611456
• Molecular Formula: C45H57ClN4O11
• Molecular Weight: 865.42 g/mol
• Exact Mass: 864.37
• IUPAC Name: tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate
• SMILES: CC(C(=O)N(CC(=O)OC(C)(C)C)Cc1cccc(C(=O)OC(C)(C)C)c1)c1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C45H57ClN4O11/c1-27(36(52)50(26-35(51)58-42(2,3)4)25-28-15-14-16-30(23-28)38(54)59-43(5,6)7)33-22-21-32(24-34(33)46)57-37(53)29-17-19-31(20-18-29)47-39(48-40(55)60-44(8,9)10)49-41(56)61-45(11,12)13/h14-24,27H,25-26H2,1-13H3,(H2,47,48,49,55,56)
• InChIKey: JDEBSUKLWDXZMP-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 188.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.42
LogP ≤ 5	9.03
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-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate?

The IUPAC name of tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate (CID 136611456) is tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate.

What is the SMILES notation for tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate?

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

What is the InChIKey of tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate?

The InChIKey is JDEBSUKLWDXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57ClN4O11/c1-27(36(52)50(26-35(51)58-42(2,3)4)25-28-15-14-16-30(23-28)38(54)59-43(5,6)7)33-22-21-32(24-34(33)46)57-37(53)29-17-19-31(20-18-29)47-39(48-40(55)60-44(8,9)10)49-41(56)61-45(11,12)13/h14-24,27H,25-26H2,1-13H3,(H2,47,48,49,55,56).

What are the key properties of tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate?

tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 865.42 g/mol, XLogP of 9.03, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]propanoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 136611456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).