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

C37H48N2O6Si — CID 54549116

IUPACtert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](OC(=O)c2ccccc2-c2ccccc2)[C@H](NC(=O)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C1
InChIInChI=1S/C37H48N2O6Si/c1-36(2,3)44-35(42)39-24-14-19-32(43-34(41)30-18-13-12-17-29(30)26-15-10-9-11-16-26)31(25-39)38-33(40)27-20-22-28(23-21-27)45-46(7,8)37(4,5)6/h9-13,15-18,20-23,31-32H,14,19,24-25H2,1-8H3,(H,38,40)/t31-,32-/m1/s1
InChIKeyZIQVAFJNQBLQQD-ROJLCIKYSA-N
MW644.89 g/mol
LogP8.09
Rot. Bonds7

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

tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate (PubChem CID 54549116) has the molecular formula C37H48N2O6Si and a molecular weight of 644.89 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate
PubChem CID54549116
Molecular FormulaC37H48N2O6Si
Molecular Weight644.89 g/mol
Exact Mass644.33
IUPAC Nametert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](OC(=O)c2ccccc2-c2ccccc2)[C@H](NC(=O)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C1
InChIInChI=1S/C37H48N2O6Si/c1-36(2,3)44-35(42)39-24-14-19-32(43-34(41)30-18-13-12-17-29(30)26-15-10-9-11-16-26)31(25-39)38-33(40)27-20-22-28(23-21-27)45-46(7,8)37(4,5)6/h9-13,15-18,20-23,31-32H,14,19,24-25H2,1-8H3,(H,38,40)/t31-,32-/m1/s1
InChIKeyZIQVAFJNQBLQQD-ROJLCIKYSA-N
XLogP8.09
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenoxybenzoyl)oxyazepane-1-carboxylate
CID 54284517
(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
CID 139780429
(3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid
CID 67747525
tert-butyl (3S,4S)-3-[(4-phenylmethoxybenzoyl)amino]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyazepane-1-carboxylate
CID 10651520
tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate
CID 67604148
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
CID 142726378
2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680
tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate
CID 12993582
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate (CID 54549116) is tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](OC(=O)c2ccccc2-c2ccccc2)[C@H](NC(=O)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate?
The InChIKey is ZIQVAFJNQBLQQD-ROJLCIKYSA-N. The full InChI is InChI=1S/C37H48N2O6Si/c1-36(2,3)44-35(42)39-24-14-19-32(43-34(41)30-18-13-12-17-29(30)26-15-10-9-11-16-26)31(25-39)38-33(40)27-20-22-28(23-21-27)45-46(7,8)37(4,5)6/h9-13,15-18,20-23,31-32H,14,19,24-25H2,1-8H3,(H,38,40)/t31-,32-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate?
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate has a molecular weight of 644.89 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate is sourced from PubChem (CID 54549116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).