6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid

C14H25N3O4 — CID 79311151

IUPAC6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid
SMILESCN(CC1CCCN1C)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C14H25N3O4/c1-16-9-5-6-11(16)10-17(2)14(21)15-12(18)7-3-4-8-13(19)20/h11H,3-10H2,1-2H3,(H,19,20)(H,15,18,21)
InChIKeyLSDVDCAAIKDGHB-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.89
Rot. Bonds7

About 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid

6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid (PubChem CID 79311151) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid
PubChem CID79311151
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid
SMILESCN(CC1CCCN1C)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C14H25N3O4/c1-16-9-5-6-11(16)10-17(2)14(21)15-12(18)7-3-4-8-13(19)20/h11H,3-10H2,1-2H3,(H,19,20)(H,15,18,21)
InChIKeyLSDVDCAAIKDGHB-UHFFFAOYSA-N
XLogP0.89
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.89
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

4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 79319754
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 79311373
6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]hexanoic acid
CID 79314027
1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propan-2-ylurea
CID 116656611
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-oxoacetic acid
CID 79315922
6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-6-oxohexanoic acid
CID 43447313
5-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pentanamide
CID 79314072
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 79315110
5-amino-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 79311374
3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 79319597
2-[methyl-[(1-methylpyrrolidin-2-yl)methylcarbamoyl]amino]acetic acid
CID 106020947
5-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61435718

Frequently Asked Questions

What is the IUPAC name of 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid (CID 79311151) is 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid is CN(CC1CCCN1C)C(=O)NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid?
The InChIKey is LSDVDCAAIKDGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-16-9-5-6-11(16)10-17(2)14(21)15-12(18)7-3-4-8-13(19)20/h11H,3-10H2,1-2H3,(H,19,20)(H,15,18,21).
What are the key properties of 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid?
6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 79311151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).