[4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate

C45H50N2O10S — CID 70143475

IUPAC[4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate
SMILESCC(C)OC(=O)Oc1ccc(C(CN(Cc2ccccc2)C(CO)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)c2ccc(OC(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C45H50N2O10S/c1-31(2)54-44(49)56-38-21-16-35(17-22-38)40(36-18-23-39(24-19-36)57-45(50)55-32(3)4)28-47(27-33-12-8-6-9-13-33)42(29-48)37-20-25-43(41(26-37)46-58(5,51)52)53-30-34-14-10-7-11-15-34/h6-26,31-32,40,42,46,48H,27-30H2,1-5H3
InChIKeyAFEQGIXIVSRTHX-UHFFFAOYSA-N
MW810.97 g/mol
LogP8.85
Rot. Bonds18

About [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate

[4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate (PubChem CID 70143475) has the molecular formula C45H50N2O10S and a molecular weight of 810.97 g/mol. Its IUPAC name is [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate
PubChem CID70143475
Molecular FormulaC45H50N2O10S
Molecular Weight810.97 g/mol
Exact Mass810.32
IUPAC Name[4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate
SMILESCC(C)OC(=O)Oc1ccc(C(CN(Cc2ccccc2)C(CO)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)c2ccc(OC(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C45H50N2O10S/c1-31(2)54-44(49)56-38-21-16-35(17-22-38)40(36-18-23-39(24-19-36)57-45(50)55-32(3)4)28-47(27-33-12-8-6-9-13-33)42(29-48)37-20-25-43(41(26-37)46-58(5,51)52)53-30-34-14-10-7-11-15-34/h6-26,31-32,40,42,46,48H,27-30H2,1-5H3
InChIKeyAFEQGIXIVSRTHX-UHFFFAOYSA-N
XLogP8.85
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.97
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate with MolForge

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Related Compounds

N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70142917
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 21438084
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
N-(4-acetyl-2-phenoxy-5-phenylmethoxyphenyl)methanesulfonamide
CID 10549566
N-(5-formyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 82096959
N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193479
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 69198025
2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 18661070
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846

Frequently Asked Questions

What is the IUPAC name of [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate?
The IUPAC name of [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate (CID 70143475) is [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate.
What is the SMILES notation for [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate?
The canonical SMILES for [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate is CC(C)OC(=O)Oc1ccc(C(CN(Cc2ccccc2)C(CO)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)c2ccc(OC(=O)OC(C)C)cc2)cc1.
What is the InChIKey of [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate?
The InChIKey is AFEQGIXIVSRTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N2O10S/c1-31(2)54-44(49)56-38-21-16-35(17-22-38)40(36-18-23-39(24-19-36)57-45(50)55-32(3)4)28-47(27-33-12-8-6-9-13-33)42(29-48)37-20-25-43(41(26-37)46-58(5,51)52)53-30-34-14-10-7-11-15-34/h6-26,31-32,40,42,46,48H,27-30H2,1-5H3.
What are the key properties of [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate?
[4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate has a molecular weight of 810.97 g/mol, XLogP of 8.85, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate is sourced from PubChem (CID 70143475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).