tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate

C31H31N3O6 — CID 156587155

IUPACtert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIInChI=1S/C31H31N3O6/c1-31(2,3)40-30(38)21-8-11-23(12-9-21)32-28(36)20-6-4-19(5-7-20)17-34(24-13-14-24)29(37)22-10-15-25-26(16-22)39-18-27(35)33-25/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyUCPWCHGEOUQIDG-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.03
Rot. Bonds7

About tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate

tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate (PubChem CID 156587155) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate
PubChem CID156587155
Molecular FormulaC31H31N3O6
Molecular Weight541.60 g/mol
Exact Mass541.22
IUPAC Nametert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIInChI=1S/C31H31N3O6/c1-31(2,3)40-30(38)21-8-11-23(12-9-21)32-28(36)20-6-4-19(5-7-20)17-34(24-13-14-24)29(37)22-10-15-25-26(16-22)39-18-27(35)33-25/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyUCPWCHGEOUQIDG-UHFFFAOYSA-N
XLogP5.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate (CID 156587155) is tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate?
The InChIKey is UCPWCHGEOUQIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-31(2,3)40-30(38)21-8-11-23(12-9-21)32-28(36)20-6-4-19(5-7-20)17-34(24-13-14-24)29(37)22-10-15-25-26(16-22)39-18-27(35)33-25/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,32,36)(H,33,35).
What are the key properties of tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate?
tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate has a molecular weight of 541.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 156587155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).