[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate

C42H48N2O12 — CID 102131252

IUPAC[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate
SMILESCOc1ccc(C(=O)C(O)(COC(=O)NCCCCCCNC(=O)OCC(O)(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H48N2O12/c1-51-33-17-9-29(10-18-33)37(45)41(49,31-13-21-35(53-3)22-14-31)27-55-39(47)43-25-7-5-6-8-26-44-40(48)56-28-42(50,32-15-23-36(54-4)24-16-32)38(46)30-11-19-34(52-2)20-12-30/h9-24,49-50H,5-8,25-28H2,1-4H3,(H,43,47)(H,44,48)
InChIKeyBLNOOYRMDZRPJL-UHFFFAOYSA-N
MW772.85 g/mol
LogP5.57
Rot. Bonds21

About [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate

[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate (PubChem CID 102131252) has the molecular formula C42H48N2O12 and a molecular weight of 772.85 g/mol. Its IUPAC name is [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate
PubChem CID102131252
Molecular FormulaC42H48N2O12
Molecular Weight772.85 g/mol
Exact Mass772.32
IUPAC Name[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate
SMILESCOc1ccc(C(=O)C(O)(COC(=O)NCCCCCCNC(=O)OCC(O)(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H48N2O12/c1-51-33-17-9-29(10-18-33)37(45)41(49,31-13-21-35(53-3)22-14-31)27-55-39(47)43-25-7-5-6-8-26-44-40(48)56-28-42(50,32-15-23-36(54-4)24-16-32)38(46)30-11-19-34(52-2)20-12-30/h9-24,49-50H,5-8,25-28H2,1-4H3,(H,43,47)(H,44,48)
InChIKeyBLNOOYRMDZRPJL-UHFFFAOYSA-N
XLogP5.57
TPSA188.18 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.85
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate with MolForge

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Related Compounds

N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385
N-(7,7-dimethyloctyl)-4-methoxybenzamide
CID 168820142
2-hydroxy-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 12559074
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
4-methoxy-N-pentylbenzamide
CID 3113360
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
tert-butyl N-[5-[bis(4-methoxyphenyl)methoxy]pentyl]carbamate
CID 44598010

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate?
The IUPAC name of [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate (CID 102131252) is [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate.
What is the SMILES notation for [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate?
The canonical SMILES for [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate is COc1ccc(C(=O)C(O)(COC(=O)NCCCCCCNC(=O)OCC(O)(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate?
The InChIKey is BLNOOYRMDZRPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O12/c1-51-33-17-9-29(10-18-33)37(45)41(49,31-13-21-35(53-3)22-14-31)27-55-39(47)43-25-7-5-6-8-26-44-40(48)56-28-42(50,32-15-23-36(54-4)24-16-32)38(46)30-11-19-34(52-2)20-12-30/h9-24,49-50H,5-8,25-28H2,1-4H3,(H,43,47)(H,44,48).
What are the key properties of [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate?
[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate has a molecular weight of 772.85 g/mol, XLogP of 5.57, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate is sourced from PubChem (CID 102131252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).