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

C35H44N2O8 — CID 10651520

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C35H44N2O8/c1-32(2,3)45-31(41)37-20-10-13-27(43-30(40)35-19-18-34(6,29(39)44-35)33(35,4)5)26(21-37)36-28(38)24-14-16-25(17-15-24)42-22-23-11-8-7-9-12-23/h7-9,11-12,14-17,26-27H,10,13,18-22H2,1-6H3,(H,36,38)/t26-,27-,34-,35+/m0/s1
InChIKeyGAIGJSMUCBSRNZ-XIRKHSHKSA-N
MW620.74 g/mol
LogP5.43
Rot. Bonds7

About 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

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 (PubChem CID 10651520) has the molecular formula C35H44N2O8 and a molecular weight of 620.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10651520
Molecular FormulaC35H44N2O8
Molecular Weight620.74 g/mol
Exact Mass620.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C35H44N2O8/c1-32(2,3)45-31(41)37-20-10-13-27(43-30(40)35-19-18-34(6,29(39)44-35)33(35,4)5)26(21-37)36-28(38)24-14-16-25(17-15-24)42-22-23-11-8-7-9-12-23/h7-9,11-12,14-17,26-27H,10,13,18-22H2,1-6H3,(H,36,38)/t26-,27-,34-,35+/m0/s1
InChIKeyGAIGJSMUCBSRNZ-XIRKHSHKSA-N
XLogP5.43
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 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 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate
CID 54549116
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenoxybenzoyl)oxyazepane-1-carboxylate
CID 54284517
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
(3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid
CID 67747525
tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate
CID 59721745
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
CID 139780429
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 10876703

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is GAIGJSMUCBSRNZ-XIRKHSHKSA-N. The full InChI is InChI=1S/C35H44N2O8/c1-32(2,3)45-31(41)37-20-10-13-27(43-30(40)35-19-18-34(6,29(39)44-35)33(35,4)5)26(21-37)36-28(38)24-14-16-25(17-15-24)42-22-23-11-8-7-9-12-23/h7-9,11-12,14-17,26-27H,10,13,18-22H2,1-6H3,(H,36,38)/t26-,27-,34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 620.74 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10651520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).