benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate

C35H37NO5 — CID 57208873

IUPACbenzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate
SMILESCOc1ccc(CC(=O)C(C)N(CCC(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C35H37NO5/c1-26(32(37)23-28-19-20-33(39-2)34(24-28)40-3)36(35(38)41-25-27-13-7-4-8-14-27)22-21-31(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-20,24,26,31H,21-23,25H2,1-3H3
InChIKeyOUWNNLQOSKEJDR-UHFFFAOYSA-N
MW551.68 g/mol
LogP7.06
Rot. Bonds13

About benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate

benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate (PubChem CID 57208873) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate
PubChem CID57208873
Molecular FormulaC35H37NO5
Molecular Weight551.68 g/mol
Exact Mass551.27
IUPAC Namebenzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate
SMILESCOc1ccc(CC(=O)C(C)N(CCC(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C35H37NO5/c1-26(32(37)23-28-19-20-33(39-2)34(24-28)40-3)36(35(38)41-25-27-13-7-4-8-14-27)22-21-31(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-20,24,26,31H,21-23,25H2,1-3H3
InChIKeyOUWNNLQOSKEJDR-UHFFFAOYSA-N
XLogP7.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
CID 69154974
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
2-(3,4-dimethoxyphenyl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 46431995
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 102463393
2-chloro-N-(3,3-diphenylpropyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylacetamide
CID 42704911
2-(3,4-dimethoxyphenyl)-N-[6-(1-phenylethylamino)pyridazin-3-yl]acetamide
CID 113041197
3-(3,4-dimethoxyphenyl)-2-phenylpropanehydrazide
CID 12722073
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2391402
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 165389446
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133236927

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate?
The IUPAC name of benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate (CID 57208873) is benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate.
What is the SMILES notation for benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate?
The canonical SMILES for benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate is COc1ccc(CC(=O)C(C)N(CCC(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate?
The InChIKey is OUWNNLQOSKEJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO5/c1-26(32(37)23-28-19-20-33(39-2)34(24-28)40-3)36(35(38)41-25-27-13-7-4-8-14-27)22-21-31(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-20,24,26,31H,21-23,25H2,1-3H3.
What are the key properties of benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate?
benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate has a molecular weight of 551.68 g/mol, XLogP of 7.06, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3,4-dimethoxyphenyl)-3-oxobutan-2-yl]-N-(3,3-diphenylpropyl)carbamate is sourced from PubChem (CID 57208873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).