methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C20H28N2O6 — CID 122608110

IUPACmethyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOCCc1c(C(=O)OC)[nH]c(CCN)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C20H28N2O6/c1-27-8-6-14-18(17(5-7-21)22-19(14)20(26)28-2)13-4-3-12(9-23)15(10-24)16(13)11-25/h3-4,22-25H,5-11,21H2,1-2H3
InChIKeySPSIFNRJMNSMJC-UHFFFAOYSA-N
MW392.45 g/mol
LogP0.64
Rot. Bonds10

About methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122608110) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122608110
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namemethyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOCCc1c(C(=O)OC)[nH]c(CCN)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C20H28N2O6/c1-27-8-6-14-18(17(5-7-21)22-19(14)20(26)28-2)13-4-3-12(9-23)15(10-24)16(13)11-25/h3-4,22-25H,5-11,21H2,1-2H3
InChIKeySPSIFNRJMNSMJC-UHFFFAOYSA-N
XLogP0.64
TPSA138.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607965
ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607979
carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 162019898
methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 137082525
carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 160877338
propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607799
propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607872
carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 157061748
5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607973
propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607808
methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607906
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122608110) is methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is COCCc1c(C(=O)OC)[nH]c(CCN)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SPSIFNRJMNSMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-27-8-6-14-18(17(5-7-21)22-19(14)20(26)28-2)13-4-3-12(9-23)15(10-24)16(13)11-25/h3-4,22-25H,5-11,21H2,1-2H3.
What are the key properties of methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 0.64, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122608110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).