tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate

C37H48N2O6Si — CID 67604148

IUPACtert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](OC(=O)c2ccc(-c3ccccc3)cc2)(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)c2ccccc2)C1
InChIInChI=1S/C37H48N2O6Si/c1-35(2,3)44-34(42)39-25-15-24-37(45-46(7,8)36(4,5)6,31(26-39)38-32(40)29-18-13-10-14-19-29)43-33(41)30-22-20-28(21-23-30)27-16-11-9-12-17-27/h9-14,16-23,31H,15,24-26H2,1-8H3,(H,38,40)/t31-,37-/m1/s1
InChIKeyAQRFELGKYPUNHS-PRDAIKMNSA-N
MW644.89 g/mol
LogP8.06
Rot. Bonds7

About tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate

tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate (PubChem CID 67604148) has the molecular formula C37H48N2O6Si and a molecular weight of 644.89 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate
PubChem CID67604148
Molecular FormulaC37H48N2O6Si
Molecular Weight644.89 g/mol
Exact Mass644.33
IUPAC Nametert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](OC(=O)c2ccc(-c3ccccc3)cc2)(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)c2ccccc2)C1
InChIInChI=1S/C37H48N2O6Si/c1-35(2,3)44-34(42)39-25-15-24-37(45-46(7,8)36(4,5)6,31(26-39)38-32(40)29-18-13-10-14-19-29)43-33(41)30-22-20-28(21-23-30)27-16-11-9-12-17-27/h9-14,16-23,31H,15,24-26H2,1-8H3,(H,38,40)/t31-,37-/m1/s1
InChIKeyAQRFELGKYPUNHS-PRDAIKMNSA-N
XLogP8.06
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 ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate
CID 54549116
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 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenoxybenzoyl)oxyazepane-1-carboxylate
CID 54284517
tert-butyl 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid
CID 175660676

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate (CID 67604148) is tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](OC(=O)c2ccc(-c3ccccc3)cc2)(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate?
The InChIKey is AQRFELGKYPUNHS-PRDAIKMNSA-N. The full InChI is InChI=1S/C37H48N2O6Si/c1-35(2,3)44-34(42)39-25-15-24-37(45-46(7,8)36(4,5)6,31(26-39)38-32(40)29-18-13-10-14-19-29)43-33(41)30-22-20-28(21-23-30)27-16-11-9-12-17-27/h9-14,16-23,31H,15,24-26H2,1-8H3,(H,38,40)/t31-,37-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate?
tert-butyl (3R,4R)-3-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate has a molecular weight of 644.89 g/mol, XLogP of 8.06, 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-benzamido-4-[tert-butyl(dimethyl)silyl]oxy-4-(4-phenylbenzoyl)oxyazepane-1-carboxylate is sourced from PubChem (CID 67604148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).