tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate

C39H52N2O8Si — CID 67604111

IUPACtert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate
SMILESCOc1ccc(-c2ccc(C(=O)OC3(NC(=O)c4ccccc4O[Si](C)(C)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)CC3)cc2)cc1OC
InChIInChI=1S/C39H52N2O8Si/c1-37(2,3)48-36(44)41-24-13-22-39(23-25-41,40-34(42)30-14-11-12-15-31(30)49-50(9,10)38(4,5)6)47-35(43)28-18-16-27(17-19-28)29-20-21-32(45-7)33(26-29)46-8/h11-12,14-21,26H,13,22-25H2,1-10H3,(H,40,42)
InChIKeyBHUWQFUAWNTSFQ-UHFFFAOYSA-N
MW704.94 g/mol
LogP8.46
Rot. Bonds9

About tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate

tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate (PubChem CID 67604111) has the molecular formula C39H52N2O8Si and a molecular weight of 704.94 g/mol. Its IUPAC name is tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate
PubChem CID67604111
Molecular FormulaC39H52N2O8Si
Molecular Weight704.94 g/mol
Exact Mass704.35
IUPAC Nametert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate
SMILESCOc1ccc(-c2ccc(C(=O)OC3(NC(=O)c4ccccc4O[Si](C)(C)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)CC3)cc2)cc1OC
InChIInChI=1S/C39H52N2O8Si/c1-37(2,3)48-36(44)41-24-13-22-39(23-25-41,40-34(42)30-14-11-12-15-31(30)49-50(9,10)38(4,5)6)47-35(43)28-18-16-27(17-19-28)29-20-21-32(45-7)33(26-29)46-8/h11-12,14-21,26H,13,22-25H2,1-10H3,(H,40,42)
InChIKeyBHUWQFUAWNTSFQ-UHFFFAOYSA-N
XLogP8.46
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.94
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-hydroxybenzoyl)oxyazepane-1-carboxylate
CID 67604150
tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate
CID 67604148
tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate
CID 59713394
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)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate
CID 67604519
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenoxybenzoyl)oxyazepane-1-carboxylate
CID 54284517
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
CID 139491021
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate
CID 54549116
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
tert-butyl 4-[[2-methoxy-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 25012754
tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 166605682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate (CID 67604111) is tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate is COc1ccc(-c2ccc(C(=O)OC3(NC(=O)c4ccccc4O[Si](C)(C)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)CC3)cc2)cc1OC.
What is the InChIKey of tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate?
The InChIKey is BHUWQFUAWNTSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N2O8Si/c1-37(2,3)48-36(44)41-24-13-22-39(23-25-41,40-34(42)30-14-11-12-15-31(30)49-50(9,10)38(4,5)6)47-35(43)28-18-16-27(17-19-28)29-20-21-32(45-7)33(26-29)46-8/h11-12,14-21,26H,13,22-25H2,1-10H3,(H,40,42).
What are the key properties of tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate?
tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate has a molecular weight of 704.94 g/mol, XLogP of 8.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate is sourced from PubChem (CID 67604111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).