ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate

C38H50N4O12 — CID 137245203

About ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate

ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate (PubChem CID 137245203) has the molecular formula C38H50N4O12 and a molecular weight of 754.83 g/mol. Its IUPAC name is ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate
• PubChem CID: 137245203
• Molecular Formula: C38H50N4O12
• Molecular Weight: 754.83 g/mol
• Exact Mass: 754.34
• IUPAC Name: ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)c1cccc2c1OCc1cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1C(=O)O2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H50N4O12/c1-35(2,3)51-27(43)19-25(31(46)52-36(4,5)6)40-29(44)24-14-13-15-26-28(24)49-20-21-18-22(16-17-23(21)30(45)50-26)39-32(41-33(47)53-37(7,8)9)42-34(48)54-38(10,11)12/h13-18,25H,19-20H2,1-12H3,(H,40,44)(H2,39,41,42,47,48)
• InChIKey: ZWBZUMZBGPQMSD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 206.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.83
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate?

The IUPAC name of ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate (CID 137245203) is ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate.

What is the SMILES notation for ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate?

The canonical SMILES for ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate is CC(C)(C)OC(=O)CC(NC(=O)c1cccc2c1OCc1cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1C(=O)O2)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate?

The InChIKey is ZWBZUMZBGPQMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O12/c1-35(2,3)51-27(43)19-25(31(46)52-36(4,5)6)40-29(44)24-14-13-15-26-28(24)49-20-21-18-22(16-17-23(21)30(45)50-26)39-32(41-33(47)53-37(7,8)9)42-34(48)54-38(10,11)12/h13-18,25H,19-20H2,1-12H3,(H,40,44)(H2,39,41,42,47,48).

What are the key properties of ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate?

ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate has a molecular weight of 754.83 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-11-oxo-6H-benzo[c][1,6]benzodioxocine-4-carbonyl]amino]butanedioate is sourced from PubChem (CID 137245203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).