5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid

C19H24N2O6 — CID 122607960

IUPAC5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESNCc1[nH]c(C(=O)O)c(C(O)C2CC2)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C19H24N2O6/c20-5-14-15(11-4-3-10(6-22)12(7-23)13(11)8-24)16(17(21-14)19(26)27)18(25)9-1-2-9/h3-4,9,18,21-25H,1-2,5-8,20H2,(H,26,27)
InChIKeyIOOFNCRWXCMBDZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.76
Rot. Bonds8

About 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid

5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 122607960) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
PubChem CID122607960
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESNCc1[nH]c(C(=O)O)c(C(O)C2CC2)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C19H24N2O6/c20-5-14-15(11-4-3-10(6-22)12(7-23)13(11)8-24)16(17(21-14)19(26)27)18(25)9-1-2-9/h3-4,9,18,21-25H,1-2,5-8,20H2,(H,26,27)
InChIKeyIOOFNCRWXCMBDZ-UHFFFAOYSA-N
XLogP0.76
TPSA160.03 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 50.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (CID 122607960) is 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is NCc1[nH]c(C(=O)O)c(C(O)C2CC2)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is IOOFNCRWXCMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6/c20-5-14-15(11-4-3-10(6-22)12(7-23)13(11)8-24)16(17(21-14)19(26)27)18(25)9-1-2-9/h3-4,9,18,21-25H,1-2,5-8,20H2,(H,26,27).
What are the key properties of 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 0.76, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 122607960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).