[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite

C44H72N5O7P — CID 167477728

IUPAC[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
SMILESC=C(N)c1ccc(CCC(C#N)(COP(O)OCC(COCCCCCCCCCCCCCCCCCC)OCc2ccc(C#N)c(OC(C)C)c2)OC)n1N
InChIInChI=1S/C44H72N5O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-52-32-41(53-31-38-22-23-39(30-45)43(29-38)56-36(2)3)33-54-57(50)55-35-44(34-46,51-5)27-26-40-24-25-42(37(4)47)49(40)48/h22-25,29,36,41,50H,4,6-21,26-28,31-33,35,47-48H2,1-3,5H3
InChIKeyLWGHSPCVFLOJBB-UHFFFAOYSA-N
MW814.06 g/mol
LogP9.75
Rot. Bonds35

About [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite

[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite (PubChem CID 167477728) has the molecular formula C44H72N5O7P and a molecular weight of 814.06 g/mol. Its IUPAC name is [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite.

Molecular Properties

Compound Name[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
PubChem CID167477728
Molecular FormulaC44H72N5O7P
Molecular Weight814.06 g/mol
Exact Mass813.52
IUPAC Name[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
SMILESC=C(N)c1ccc(CCC(C#N)(COP(O)OCC(COCCCCCCCCCCCCCCCCCC)OCc2ccc(C#N)c(OC(C)C)c2)OC)n1N
InChIInChI=1S/C44H72N5O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-52-32-41(53-31-38-22-23-39(30-45)43(29-38)56-36(2)3)33-54-57(50)55-35-44(34-46,51-5)27-26-40-24-25-42(37(4)47)49(40)48/h22-25,29,36,41,50H,4,6-21,26-28,31-33,35,47-48H2,1-3,5H3
InChIKeyLWGHSPCVFLOJBB-UHFFFAOYSA-N
XLogP9.75
TPSA180.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.06
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167477622
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite
CID 167478159
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
CID 167478080
[2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol
CID 167477800
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile
CID 163699192
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 174043547
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile
CID 167478020
[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol
CID 167478186
4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
CID 170082022
[(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167477802
2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium
CID 19890573

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite?
The IUPAC name of [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite (CID 167477728) is [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite.
What is the SMILES notation for [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite?
The canonical SMILES for [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite is C=C(N)c1ccc(CCC(C#N)(COP(O)OCC(COCCCCCCCCCCCCCCCCCC)OCc2ccc(C#N)c(OC(C)C)c2)OC)n1N.
What is the InChIKey of [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite?
The InChIKey is LWGHSPCVFLOJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N5O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-52-32-41(53-31-38-22-23-39(30-45)43(29-38)56-36(2)3)33-54-57(50)55-35-44(34-46,51-5)27-26-40-24-25-42(37(4)47)49(40)48/h22-25,29,36,41,50H,4,6-21,26-28,31-33,35,47-48H2,1-3,5H3.
What are the key properties of [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite?
[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite has a molecular weight of 814.06 g/mol, XLogP of 9.75, 35 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite is sourced from PubChem (CID 167477728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).