2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate

C22H30N2O6 — CID 91069846

IUPAC2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate
SMILESCCC(C)(CC(C)(C(N)=O)c1c(C)c(O)n(-c2ccccc2)c1O)C(=O)OCCO
InChIInChI=1S/C22H30N2O6/c1-5-21(3,20(29)30-12-11-25)13-22(4,19(23)28)16-14(2)17(26)24(18(16)27)15-9-7-6-8-10-15/h6-10,25-27H,5,11-13H2,1-4H3,(H2,23,28)
InChIKeyGQUVORGFJLBWQO-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.28
Rot. Bonds9

About 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate

2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate (PubChem CID 91069846) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate
PubChem CID91069846
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate
SMILESCCC(C)(CC(C)(C(N)=O)c1c(C)c(O)n(-c2ccccc2)c1O)C(=O)OCCO
InChIInChI=1S/C22H30N2O6/c1-5-21(3,20(29)30-12-11-25)13-22(4,19(23)28)16-14(2)17(26)24(18(16)27)15-9-7-6-8-10-15/h6-10,25-27H,5,11-13H2,1-4H3,(H2,23,28)
InChIKeyGQUVORGFJLBWQO-UHFFFAOYSA-N
XLogP2.28
TPSA135.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate?
The IUPAC name of 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate (CID 91069846) is 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate.
What is the SMILES notation for 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate?
The canonical SMILES for 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate is CCC(C)(CC(C)(C(N)=O)c1c(C)c(O)n(-c2ccccc2)c1O)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate?
The InChIKey is GQUVORGFJLBWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-5-21(3,20(29)30-12-11-25)13-22(4,19(23)28)16-14(2)17(26)24(18(16)27)15-9-7-6-8-10-15/h6-10,25-27H,5,11-13H2,1-4H3,(H2,23,28).
What are the key properties of 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate?
2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate has a molecular weight of 418.49 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 91069846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).