tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate

C37H38N4O6 — CID 158004081

IUPACtert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate
SMILESCOc1cc(C(=O)NC(=NC(=O)OC(C)(C)C)Nc2ccc(C)c(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2)cc(C)c1C
InChIInChI=1S/C37H38N4O6/c1-22-13-18-29(21-30(22)39-33(43)27-16-14-26(15-17-27)32(42)25-11-9-8-10-12-25)38-35(41-36(45)47-37(4,5)6)40-34(44)28-19-23(2)24(3)31(20-28)46-7/h8-21H,1-7H3,(H,39,43)(H2,38,40,41,44,45)
InChIKeyFEBPLDCFFSTLEX-UHFFFAOYSA-N
MW634.73 g/mol
LogP7.24
Rot. Bonds7

About tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate

tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate (PubChem CID 158004081) has the molecular formula C37H38N4O6 and a molecular weight of 634.73 g/mol. Its IUPAC name is tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate
PubChem CID158004081
Molecular FormulaC37H38N4O6
Molecular Weight634.73 g/mol
Exact Mass634.28
IUPAC Nametert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate
SMILESCOc1cc(C(=O)NC(=NC(=O)OC(C)(C)C)Nc2ccc(C)c(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2)cc(C)c1C
InChIInChI=1S/C37H38N4O6/c1-22-13-18-29(21-30(22)39-33(43)27-16-14-26(15-17-27)32(42)25-11-9-8-10-12-25)38-35(41-36(45)47-37(4,5)6)40-34(44)28-19-23(2)24(3)31(20-28)46-7/h8-21H,1-7H3,(H,39,43)(H2,38,40,41,44,45)
InChIKeyFEBPLDCFFSTLEX-UHFFFAOYSA-N
XLogP7.24
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
CID 136511069
tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate
CID 137099681
tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843333
3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
CID 136511068
N-(3-benzoylphenyl)-3-methoxy-4-methylbenzamide
CID 52843930
1-N-(3,4-dimethoxyphenyl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049317
3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]benzamide
CID 55700666
2-[3-[[3-[(3,4-dimethoxybenzoyl)amino]-4-methylphenyl]carbamoyl]phenoxy]acetic acid
CID 22291006
3-bromo-N-[3-[(3-bromo-4-methoxybenzoyl)amino]-4-methylphenyl]-4-methoxybenzamide
CID 4941361
N-(5-benzamido-2-methylphenyl)-4-(chloromethyl)benzamide
CID 22291056
3,5-dimethoxy-4-methyl-N-(4-methyl-3-sulfamoylphenyl)benzamide
CID 39764163
N-(3-benzamido-4-methylphenyl)pyridine-3-carboxamide
CID 6486649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate (CID 158004081) is tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate is COc1cc(C(=O)NC(=NC(=O)OC(C)(C)C)Nc2ccc(C)c(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2)cc(C)c1C.
What is the InChIKey of tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate?
The InChIKey is FEBPLDCFFSTLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O6/c1-22-13-18-29(21-30(22)39-33(43)27-16-14-26(15-17-27)32(42)25-11-9-8-10-12-25)38-35(41-36(45)47-37(4,5)6)40-34(44)28-19-23(2)24(3)31(20-28)46-7/h8-21H,1-7H3,(H,39,43)(H2,38,40,41,44,45).
What are the key properties of tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate?
tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate has a molecular weight of 634.73 g/mol, XLogP of 7.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate is sourced from PubChem (CID 158004081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).