benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate

C43H43NO6 — CID 13006318

IUPACbenzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate
SMILESO=C1CC[C@@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H43NO6/c45-39-27-26-38(44(28-33-16-6-1-7-17-33)43(46)50-32-37-24-14-5-15-25-37)40(47-29-34-18-8-2-9-19-34)42(49-31-36-22-12-4-13-23-36)41(39)48-30-35-20-10-3-11-21-35/h1-25,38,40-42H,26-32H2/t38-,40-,41-,42-/m1/s1
InChIKeyAJJIJNHYXIEQHX-CSDKGPBGSA-N
MW669.82 g/mol
LogP8.31
Rot. Bonds14

About benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate

benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate (PubChem CID 13006318) has the molecular formula C43H43NO6 and a molecular weight of 669.82 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate
PubChem CID13006318
Molecular FormulaC43H43NO6
Molecular Weight669.82 g/mol
Exact Mass669.31
IUPAC Namebenzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate
SMILESO=C1CC[C@@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H43NO6/c45-39-27-26-38(44(28-33-16-6-1-7-17-33)43(46)50-32-37-24-14-5-15-25-37)40(47-29-34-18-8-2-9-19-34)42(49-31-36-22-12-4-13-23-36)41(39)48-30-35-20-10-3-11-21-35/h1-25,38,40-42H,26-32H2/t38-,40-,41-,42-/m1/s1
InChIKeyAJJIJNHYXIEQHX-CSDKGPBGSA-N
XLogP8.31
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate with MolForge

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Related Compounds

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benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
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benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate
CID 91991943
[(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 23254706
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
[(1S,2S)-2-aminocyclohexyl]-benzylcarbamic acid
CID 91447786
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
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N-benzyl-N-(4-oxo-2-phenylmethoxycyclopentyl)acetamide
CID 164544675
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate (CID 13006318) is benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate is O=C1CC[C@@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate?
The InChIKey is AJJIJNHYXIEQHX-CSDKGPBGSA-N. The full InChI is InChI=1S/C43H43NO6/c45-39-27-26-38(44(28-33-16-6-1-7-17-33)43(46)50-32-37-24-14-5-15-25-37)40(47-29-34-18-8-2-9-19-34)42(49-31-36-22-12-4-13-23-36)41(39)48-30-35-20-10-3-11-21-35/h1-25,38,40-42H,26-32H2/t38-,40-,41-,42-/m1/s1.
What are the key properties of benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate?
benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate has a molecular weight of 669.82 g/mol, XLogP of 8.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate is sourced from PubChem (CID 13006318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).