benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate

C47H48N2O8S — CID 70144514

IUPACbenzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate
SMILESCc1cc(C(CN(Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(N(C(=O)OCc3ccccc3)S(C)(=O)=O)c2)c2ccc(O)c(C)c2)ccc1O
InChIInChI=1S/C47H48N2O8S/c1-33-25-38(19-22-43(33)50)41(39-20-23-44(51)34(2)26-39)29-48(28-35-13-7-4-8-14-35)30-45(52)40-21-24-46(56-31-36-15-9-5-10-16-36)42(27-40)49(58(3,54)55)47(53)57-32-37-17-11-6-12-18-37/h4-27,41,45,50-52H,28-32H2,1-3H3/t45-/m0/s1
InChIKeyYHWMBTPMPSKBKW-GWHBCOKCSA-N
MW800.97 g/mol
LogP8.76
Rot. Bonds16

About benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate

benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate (PubChem CID 70144514) has the molecular formula C47H48N2O8S and a molecular weight of 800.97 g/mol. Its IUPAC name is benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate
PubChem CID70144514
Molecular FormulaC47H48N2O8S
Molecular Weight800.97 g/mol
Exact Mass800.31
IUPAC Namebenzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate
SMILESCc1cc(C(CN(Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(N(C(=O)OCc3ccccc3)S(C)(=O)=O)c2)c2ccc(O)c(C)c2)ccc1O
InChIInChI=1S/C47H48N2O8S/c1-33-25-38(19-22-43(33)50)41(39-20-23-44(51)34(2)26-39)29-48(28-35-13-7-4-8-14-35)30-45(52)40-21-24-46(56-31-36-15-9-5-10-16-36)42(27-40)49(58(3,54)55)47(53)57-32-37-17-11-6-12-18-37/h4-27,41,45,50-52H,28-32H2,1-3H3/t45-/m0/s1
InChIKeyYHWMBTPMPSKBKW-GWHBCOKCSA-N
XLogP8.76
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.97
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol
CID 161315698
4-[2-(dipropylamino)-1-hydroxyethyl]-2-phenylmethoxyphenol
CID 56625182
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
CID 91382169
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 59964196
tert-butyl N-[4-[2-[benzyl-[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]carbamate
CID 70144295
3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
CID 10393807
N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193479
4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
CID 158348022
2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol
CID 22499243
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080845

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate?
The IUPAC name of benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate (CID 70144514) is benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate?
The canonical SMILES for benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate is Cc1cc(C(CN(Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(N(C(=O)OCc3ccccc3)S(C)(=O)=O)c2)c2ccc(O)c(C)c2)ccc1O.
What is the InChIKey of benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate?
The InChIKey is YHWMBTPMPSKBKW-GWHBCOKCSA-N. The full InChI is InChI=1S/C47H48N2O8S/c1-33-25-38(19-22-43(33)50)41(39-20-23-44(51)34(2)26-39)29-48(28-35-13-7-4-8-14-35)30-45(52)40-21-24-46(56-31-36-15-9-5-10-16-36)42(27-40)49(58(3,54)55)47(53)57-32-37-17-11-6-12-18-37/h4-27,41,45,50-52H,28-32H2,1-3H3/t45-/m0/s1.
What are the key properties of benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate?
benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate has a molecular weight of 800.97 g/mol, XLogP of 8.76, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 70144514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).