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

C43H56ClN5O9 — CID 136933609

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

tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate (PubChem CID 136933609) has the molecular formula C43H56ClN5O9 and a molecular weight of 822.40 g/mol. Its IUPAC name is tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate
• PubChem CID: 136933609
• Molecular Formula: C43H56ClN5O9
• Molecular Weight: 822.40 g/mol
• Exact Mass: 821.38
• IUPAC Name: tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate
• SMILES: CN(C(=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
• InChI: InChI=1S/C43H56ClN5O9/c1-40(2,3)26-49(25-27-15-14-16-29(23-27)35(51)56-41(4,5)6)39(54)48(13)33-22-21-31(24-32(33)44)55-34(50)28-17-19-30(20-18-28)45-36(46-37(52)57-42(7,8)9)47-38(53)58-43(10,11)12/h14-24H,25-26H2,1-13H3,(H2,45,46,47,52,53)
• InChIKey: TWZAHRYSJFAIOQ-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 165.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.40
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate?

The IUPAC name of tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate (CID 136933609) is tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate.

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

The canonical SMILES for tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate is CN(C(=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.

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

The InChIKey is TWZAHRYSJFAIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56ClN5O9/c1-40(2,3)26-49(25-27-15-14-16-29(23-27)35(51)56-41(4,5)6)39(54)48(13)33-22-21-31(24-32(33)44)55-34(50)28-17-19-30(20-18-28)45-36(46-37(52)57-42(7,8)9)47-38(53)58-43(10,11)12/h14-24H,25-26H2,1-13H3,(H2,45,46,47,52,53).

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

tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate has a molecular weight of 822.40 g/mol, XLogP of 9.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-2-chlorophenyl]-methylcarbamoyl]-(2,2-dimethylpropyl)amino]methyl]benzoate is sourced from PubChem (CID 136933609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).