[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate

C42H55NO7S2 — CID 90168126

IUPAC[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate
SMILESCCC(=O)CCC(=O)OCC(CCCCNC(=O)CCCCC1CCSS1)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C42H55NO7S2/c1-4-36(44)21-26-41(46)49-30-32(12-10-11-28-43-40(45)16-9-8-15-39-27-29-51-52-39)31-50-42(33-13-6-5-7-14-33,34-17-22-37(47-2)23-18-34)35-19-24-38(48-3)25-20-35/h5-7,13-14,17-20,22-25,32,39H,4,8-12,15-16,21,26-31H2,1-3H3,(H,43,45)
InChIKeyOETPNKXIPOSDPI-UHFFFAOYSA-N
MW750.04 g/mol
LogP8.93
Rot. Bonds24

About [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate (PubChem CID 90168126) has the molecular formula C42H55NO7S2 and a molecular weight of 750.04 g/mol. Its IUPAC name is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate.

Molecular Properties

Compound Name[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate
PubChem CID90168126
Molecular FormulaC42H55NO7S2
Molecular Weight750.04 g/mol
Exact Mass749.34
IUPAC Name[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate
SMILESCCC(=O)CCC(=O)OCC(CCCCNC(=O)CCCCC1CCSS1)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C42H55NO7S2/c1-4-36(44)21-26-41(46)49-30-32(12-10-11-28-43-40(45)16-9-8-15-39-27-29-51-52-39)31-50-42(33-13-6-5-7-14-33,34-17-22-37(47-2)23-18-34)35-19-24-38(48-3)25-20-35/h5-7,13-14,17-20,22-25,32,39H,4,8-12,15-16,21,26-31H2,1-3H3,(H,43,45)
InChIKeyOETPNKXIPOSDPI-UHFFFAOYSA-N
XLogP8.93
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.04
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate with MolForge

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Related Compounds

N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 172990068
5-(dithiolan-3-yl)-N-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]pentanamide
CID 143267194
5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide
CID 11698149
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 92826449
6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
CID 123793727
[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
CID 177234383
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
CID 11115011
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide
CID 169433005
4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine
CID 159095062
N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide
CID 118248995
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189

Frequently Asked Questions

What is the IUPAC name of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate?
The IUPAC name of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate (CID 90168126) is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate.
What is the SMILES notation for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate?
The canonical SMILES for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate is CCC(=O)CCC(=O)OCC(CCCCNC(=O)CCCCC1CCSS1)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate?
The InChIKey is OETPNKXIPOSDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55NO7S2/c1-4-36(44)21-26-41(46)49-30-32(12-10-11-28-43-40(45)16-9-8-15-39-27-29-51-52-39)31-50-42(33-13-6-5-7-14-33,34-17-22-37(47-2)23-18-34)35-19-24-38(48-3)25-20-35/h5-7,13-14,17-20,22-25,32,39H,4,8-12,15-16,21,26-31H2,1-3H3,(H,43,45).
What are the key properties of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate?
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate has a molecular weight of 750.04 g/mol, XLogP of 8.93, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate is sourced from PubChem (CID 90168126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).