1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid

C17H21N5O3 — CID 67431123

IUPAC1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N(C)c1cccn1-c1ccc(N)c(N2CCCC2C(=O)O)n1
InChIInChI=1S/C17H21N5O3/c1-11(23)20(2)15-6-4-10-22(15)14-8-7-12(18)16(19-14)21-9-3-5-13(21)17(24)25/h4,6-8,10,13H,3,5,9,18H2,1-2H3,(H,24,25)
InChIKeyXWFBLNZZZBDLCJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.49
Rot. Bonds4

About 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid

1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 67431123) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID67431123
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N(C)c1cccn1-c1ccc(N)c(N2CCCC2C(=O)O)n1
InChIInChI=1S/C17H21N5O3/c1-11(23)20(2)15-6-4-10-22(15)14-8-7-12(18)16(19-14)21-9-3-5-13(21)17(24)25/h4,6-8,10,13H,3,5,9,18H2,1-2H3,(H,24,25)
InChIKeyXWFBLNZZZBDLCJ-UHFFFAOYSA-N
XLogP1.49
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 67431123) is 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid is CC(=O)N(C)c1cccn1-c1ccc(N)c(N2CCCC2C(=O)O)n1.
What is the InChIKey of 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XWFBLNZZZBDLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11(23)20(2)15-6-4-10-22(15)14-8-7-12(18)16(19-14)21-9-3-5-13(21)17(24)25/h4,6-8,10,13H,3,5,9,18H2,1-2H3,(H,24,25).
What are the key properties of 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[acetyl(methyl)amino]pyrrol-1-yl]-3-amino-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67431123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).