cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol

C40H48N2O9 — CID 155730976

IUPACcyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol
SMILESC1CC1.COc1ccc(C=O)c(-c2ccc(C(=O)Oc3cccc(CC(C)C(=O)O)c3)c(C)c2)c1.Cc1cccc(N(C)C(CO)(CO)CO)n1
InChIInChI=1S/C26H24O6.C11H18N2O3.C3H6/c1-16-12-19(24-14-21(31-3)9-7-20(24)15-27)8-10-23(16)26(30)32-22-6-4-5-18(13-22)11-17(2)25(28)29;1-9-4-3-5-10(12-9)13(2)11(6-14,7-15)8-16;1-2-3-1/h4-10,12-15,17H,11H2,1-3H3,(H,28,29);3-5,14-16H,6-8H2,1-2H3;1-3H2
InChIKeyMSXORJOBQPTKAF-UHFFFAOYSA-N
MW700.83 g/mol
LogP5.68
Rot. Bonds13

About cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol

cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol (PubChem CID 155730976) has the molecular formula C40H48N2O9 and a molecular weight of 700.83 g/mol. Its IUPAC name is cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol.

Molecular Properties

Compound Namecyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol
PubChem CID155730976
Molecular FormulaC40H48N2O9
Molecular Weight700.83 g/mol
Exact Mass700.34
IUPAC Namecyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol
SMILESC1CC1.COc1ccc(C=O)c(-c2ccc(C(=O)Oc3cccc(CC(C)C(=O)O)c3)c(C)c2)c1.Cc1cccc(N(C)C(CO)(CO)CO)n1
InChIInChI=1S/C26H24O6.C11H18N2O3.C3H6/c1-16-12-19(24-14-21(31-3)9-7-20(24)15-27)8-10-23(16)26(30)32-22-6-4-5-18(13-22)11-17(2)25(28)29;1-9-4-3-5-10(12-9)13(2)11(6-14,7-15)8-16;1-2-3-1/h4-10,12-15,17H,11H2,1-3H3,(H,28,29);3-5,14-16H,6-8H2,1-2H3;1-3H2
InChIKeyMSXORJOBQPTKAF-UHFFFAOYSA-N
XLogP5.68
TPSA166.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane
CID 155731106
[3-[(2R,3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]phenyl] 4-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-2-methylbenzoate
CID 155731096
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
3-[3-[3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid
CID 155731100
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid
CID 69410109
(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid
CID 130342680
5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid
CID 116545184
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
3-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]-2-methylpropanoic acid
CID 105423921
(2S)-3-(3-methoxyphenyl)-2-methyl-1-(4-pyridin-2-ylphenyl)propan-1-one
CID 143032683

Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol?
The IUPAC name of cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol (CID 155730976) is cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol.
What is the SMILES notation for cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol?
The canonical SMILES for cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol is C1CC1.COc1ccc(C=O)c(-c2ccc(C(=O)Oc3cccc(CC(C)C(=O)O)c3)c(C)c2)c1.Cc1cccc(N(C)C(CO)(CO)CO)n1.
What is the InChIKey of cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol?
The InChIKey is MSXORJOBQPTKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O6.C11H18N2O3.C3H6/c1-16-12-19(24-14-21(31-3)9-7-20(24)15-27)8-10-23(16)26(30)32-22-6-4-5-18(13-22)11-17(2)25(28)29;1-9-4-3-5-10(12-9)13(2)11(6-14,7-15)8-16;1-2-3-1/h4-10,12-15,17H,11H2,1-3H3,(H,28,29);3-5,14-16H,6-8H2,1-2H3;1-3H2.
What are the key properties of cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol?
cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol has a molecular weight of 700.83 g/mol, XLogP of 5.68, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;3-[3-[4-(2-formyl-5-methoxyphenyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;2-(hydroxymethyl)-2-[methyl-(6-methyl-2-pyridinyl)amino]propane-1,3-diol is sourced from PubChem (CID 155730976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).