tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate

C31H44N2O7Si — CID 67604150

IUPACtert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccccc2O[Si](C)(C)C(C)(C)C)(OC(=O)c2ccc(O)cc2)CC1
InChIInChI=1S/C31H44N2O7Si/c1-29(2,3)39-28(37)33-20-11-18-31(19-21-33,38-27(36)22-14-16-23(34)17-15-22)32-26(35)24-12-9-10-13-25(24)40-41(7,8)30(4,5)6/h9-10,12-17,34H,11,18-21H2,1-8H3,(H,32,35)
InChIKeyXRIUVQCXFQYCNJ-UHFFFAOYSA-N
MW584.79 g/mol
LogP6.48
Rot. Bonds6

About tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate

tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate (PubChem CID 67604150) has the molecular formula C31H44N2O7Si and a molecular weight of 584.79 g/mol. Its IUPAC name is tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate
PubChem CID67604150
Molecular FormulaC31H44N2O7Si
Molecular Weight584.79 g/mol
Exact Mass584.29
IUPAC Nametert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccccc2O[Si](C)(C)C(C)(C)C)(OC(=O)c2ccc(O)cc2)CC1
InChIInChI=1S/C31H44N2O7Si/c1-29(2,3)39-28(37)33-20-11-18-31(19-21-33,38-27(36)22-14-16-23(34)17-15-22)32-26(35)24-12-9-10-13-25(24)40-41(7,8)30(4,5)6/h9-10,12-17,34H,11,18-21H2,1-8H3,(H,32,35)
InChIKeyXRIUVQCXFQYCNJ-UHFFFAOYSA-N
XLogP6.48
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate
CID 67604111
tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate
CID 67604519
tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate
CID 67604148
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenoxybenzoyl)oxyazepane-1-carboxylate
CID 54284517
tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate
CID 67604072
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate
CID 54549116
tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate
CID 59713394
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
2-[tert-butyl(dimethyl)silyl]oxy-N-(2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl)benzamide
CID 91389050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate (CID 67604150) is tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccccc2O[Si](C)(C)C(C)(C)C)(OC(=O)c2ccc(O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate?
The InChIKey is XRIUVQCXFQYCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O7Si/c1-29(2,3)39-28(37)33-20-11-18-31(19-21-33,38-27(36)22-14-16-23(34)17-15-22)32-26(35)24-12-9-10-13-25(24)40-41(7,8)30(4,5)6/h9-10,12-17,34H,11,18-21H2,1-8H3,(H,32,35).
What are the key properties of tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate?
tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate has a molecular weight of 584.79 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate is sourced from PubChem (CID 67604150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).