tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate

C32H35N3O8 — CID 67604519

IUPACtert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](NC(=O)c2ccccc2O)(OC(=O)c2ccccc2)[C@H](NC(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C32H35N3O8/c1-31(2,3)43-30(41)35-19-9-18-32(42-29(40)22-10-5-4-6-11-22,34-28(39)24-12-7-8-13-25(24)37)26(20-35)33-27(38)21-14-16-23(36)17-15-21/h4-8,10-17,26,36-37H,9,18-20H2,1-3H3,(H,33,38)(H,34,39)/t26-,32-/m1/s1
InChIKeyDYEHYQMWHIAARN-HVIPQOSHSA-N
MW589.65 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate

tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate (PubChem CID 67604519) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate
PubChem CID67604519
Molecular FormulaC32H35N3O8
Molecular Weight589.65 g/mol
Exact Mass589.24
IUPAC Nametert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](NC(=O)c2ccccc2O)(OC(=O)c2ccccc2)[C@H](NC(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C32H35N3O8/c1-31(2,3)43-30(41)35-19-9-18-32(42-29(40)22-10-5-4-6-11-22,34-28(39)24-12-7-8-13-25(24)37)26(20-35)33-27(38)21-14-16-23(36)17-15-21/h4-8,10-17,26,36-37H,9,18-20H2,1-3H3,(H,33,38)(H,34,39)/t26-,32-/m1/s1
InChIKeyDYEHYQMWHIAARN-HVIPQOSHSA-N
XLogP4.21
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate with MolForge

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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 4-[[2-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(4-hydroxybenzoyl)oxyazepane-1-carboxylate
CID 67604150
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
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 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
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 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate
CID 170033573
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate (CID 67604519) is tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](NC(=O)c2ccccc2O)(OC(=O)c2ccccc2)[C@H](NC(=O)c2ccc(O)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate?
The InChIKey is DYEHYQMWHIAARN-HVIPQOSHSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-31(2,3)43-30(41)35-19-9-18-32(42-29(40)22-10-5-4-6-11-22,34-28(39)24-12-7-8-13-25(24)37)26(20-35)33-27(38)21-14-16-23(36)17-15-21/h4-8,10-17,26,36-37H,9,18-20H2,1-3H3,(H,33,38)(H,34,39)/t26-,32-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate?
tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate has a molecular weight of 589.65 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-benzoyloxy-4-[(2-hydroxybenzoyl)amino]-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 67604519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).