tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate

C43H54N2O8Si — CID 67604072

IUPACtert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate
SMILESCOc1cc2ccc(OCc3ccccc3)cc2cc1C(=O)O[C@@]1(O[Si](C)(C)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C43H54N2O8Si/c1-41(2,3)52-40(48)45-24-16-23-43(53-54(8,9)42(4,5)6,37(28-45)44-38(46)31-19-14-11-15-20-31)51-39(47)35-26-33-25-34(22-21-32(33)27-36(35)49-7)50-29-30-17-12-10-13-18-30/h10-15,17-22,25-27,37H,16,23-24,28-29H2,1-9H3,(H,44,46)/t37-,43-/m1/s1
InChIKeyZSZBENLKHJNDBY-GJSZZFLHSA-N
MW755.00 g/mol
LogP9.13
Rot. Bonds10

About tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate

tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate (PubChem CID 67604072) has the molecular formula C43H54N2O8Si and a molecular weight of 755.00 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate
PubChem CID67604072
Molecular FormulaC43H54N2O8Si
Molecular Weight755.00 g/mol
Exact Mass754.36
IUPAC Nametert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate
SMILESCOc1cc2ccc(OCc3ccccc3)cc2cc1C(=O)O[C@@]1(O[Si](C)(C)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C43H54N2O8Si/c1-41(2,3)52-40(48)45-24-16-23-43(53-54(8,9)42(4,5)6,37(28-45)44-38(46)31-19-14-11-15-20-31)51-39(47)35-26-33-25-34(22-21-32(33)27-36(35)49-7)50-29-30-17-12-10-13-18-30/h10-15,17-22,25-27,37H,16,23-24,28-29H2,1-9H3,(H,44,46)/t37-,43-/m1/s1
InChIKeyZSZBENLKHJNDBY-GJSZZFLHSA-N
XLogP9.13
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.00
LogP ≤ 59.13
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 (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate
CID 67604148
tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate
CID 67604519
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
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 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl 4,4-difluoro-3-[[2-methyl-5-(pyridin-2-ylmethoxy)indazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 170357760
tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 175486639
tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-[4-(3,4-dimethoxyphenyl)benzoyl]oxyazepane-1-carboxylate
CID 67604111
tert-butyl 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate
CID 67604150
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenoxybenzoyl)oxyazepane-1-carboxylate
CID 54284517

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate (CID 67604072) is tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate is COc1cc2ccc(OCc3ccccc3)cc2cc1C(=O)O[C@@]1(O[Si](C)(C)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate?
The InChIKey is ZSZBENLKHJNDBY-GJSZZFLHSA-N. The full InChI is InChI=1S/C43H54N2O8Si/c1-41(2,3)52-40(48)45-24-16-23-43(53-54(8,9)42(4,5)6,37(28-45)44-38(46)31-19-14-11-15-20-31)51-39(47)35-26-33-25-34(22-21-32(33)27-36(35)49-7)50-29-30-17-12-10-13-18-30/h10-15,17-22,25-27,37H,16,23-24,28-29H2,1-9H3,(H,44,46)/t37-,43-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate?
tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate has a molecular weight of 755.00 g/mol, XLogP of 9.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(3-methoxy-7-phenylmethoxynaphthalene-2-carbonyl)oxyazepane-1-carboxylate is sourced from PubChem (CID 67604072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).