4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid

C19H27N3O4 — CID 10678149

IUPAC4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCCCCCN1C(=O)CC[C@H]1c1cccnc1
InChIInChI=1S/C19H27N3O4/c23-17(8-10-19(25)26)21-12-3-1-2-4-13-22-16(7-9-18(22)24)15-6-5-11-20-14-15/h5-6,11,14,16H,1-4,7-10,12-13H2,(H,21,23)(H,25,26)/t16-/m0/s1
InChIKeyNWKIKXKPEXHWKQ-INIZCTEOSA-N
MW361.44 g/mol
LogP2.29
Rot. Bonds11

About 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid

4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid (PubChem CID 10678149) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid
PubChem CID10678149
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCCCCCN1C(=O)CC[C@H]1c1cccnc1
InChIInChI=1S/C19H27N3O4/c23-17(8-10-19(25)26)21-12-3-1-2-4-13-22-16(7-9-18(22)24)15-6-5-11-20-14-15/h5-6,11,14,16H,1-4,7-10,12-13H2,(H,21,23)(H,25,26)/t16-/m0/s1
InChIKeyNWKIKXKPEXHWKQ-INIZCTEOSA-N
XLogP2.29
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-(hydroxymethyl)-5-pyridin-3-ylpyrrolidin-2-one
CID 25201488
hexanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 137374704
(5R)-1-[(4-aminophenyl)methyl]-5-pyridin-3-ylpyrrolidin-2-one
CID 171824420
4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine
CID 174471430
dodecanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine
CID 51042709
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;tetradecanoic acid
CID 67864533
4-[4-[4-[4-(3-carboxypropanoylamino)butyl]-2,5-dioxopiperazin-1-yl]butylamino]-4-oxobutanoic acid
CID 10434194
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide
CID 164614008
(2S,3S)-N-hexyl-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 97027555
cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 169159498

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid (CID 10678149) is 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid is O=C(O)CCC(=O)NCCCCCCN1C(=O)CC[C@H]1c1cccnc1.
What is the InChIKey of 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid?
The InChIKey is NWKIKXKPEXHWKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O4/c23-17(8-10-19(25)26)21-12-3-1-2-4-13-22-16(7-9-18(22)24)15-6-5-11-20-14-15/h5-6,11,14,16H,1-4,7-10,12-13H2,(H,21,23)(H,25,26)/t16-/m0/s1.
What are the key properties of 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid?
4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid has a molecular weight of 361.44 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[6-[(5S)-2-oxo-5-pyridin-3-ylpyrrolidin-1-yl]hexylamino]butanoic acid is sourced from PubChem (CID 10678149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).