methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C20H21ClN4O6 — CID 122607906

IUPACmethyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(CNC(=O)c2ncc[nH]2)c(-c2ccc(CO)c(CO)c2CO)c1Cl
InChIInChI=1S/C20H21ClN4O6/c1-31-20(30)17-16(21)15(11-3-2-10(7-26)12(8-27)13(11)9-28)14(25-17)6-24-19(29)18-22-4-5-23-18/h2-5,25-28H,6-9H2,1H3,(H,22,23)(H,24,29)
InChIKeyFHEDPIGTYUETLI-UHFFFAOYSA-N
MW448.86 g/mol
LogP1.25
Rot. Bonds8

About methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122607906) has the molecular formula C20H21ClN4O6 and a molecular weight of 448.86 g/mol. Its IUPAC name is methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122607906
Molecular FormulaC20H21ClN4O6
Molecular Weight448.86 g/mol
Exact Mass448.11
IUPAC Namemethyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(CNC(=O)c2ncc[nH]2)c(-c2ccc(CO)c(CO)c2CO)c1Cl
InChIInChI=1S/C20H21ClN4O6/c1-31-20(30)17-16(21)15(11-3-2-10(7-26)12(8-27)13(11)9-28)14(25-17)6-24-19(29)18-22-4-5-23-18/h2-5,25-28H,6-9H2,1H3,(H,22,23)(H,24,29)
InChIKeyFHEDPIGTYUETLI-UHFFFAOYSA-N
XLogP1.25
TPSA160.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.86
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122607906) is methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(CNC(=O)c2ncc[nH]2)c(-c2ccc(CO)c(CO)c2CO)c1Cl.
What is the InChIKey of methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is FHEDPIGTYUETLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O6/c1-31-20(30)17-16(21)15(11-3-2-10(7-26)12(8-27)13(11)9-28)14(25-17)6-24-19(29)18-22-4-5-23-18/h2-5,25-28H,6-9H2,1H3,(H,22,23)(H,24,29).
What are the key properties of methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 448.86 g/mol, XLogP of 1.25, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[(1H-imidazole-2-carbonylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122607906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).