5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid

C18H24N2O4 — CID 22962

IUPAC5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid
SMILESO=C(O)CCC(NC(=O)c1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C18H24N2O4/c21-16(22)11-10-15(18(24)20-12-6-1-2-7-13-20)19-17(23)14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,23)(H,21,22)
InChIKeyKLJOPGKUGZYOPR-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.05
Rot. Bonds6

About 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid

5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid (PubChem CID 22962) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid
PubChem CID22962
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid
SMILESO=C(O)CCC(NC(=O)c1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C18H24N2O4/c21-16(22)11-10-15(18(24)20-12-6-1-2-7-13-20)19-17(23)14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,23)(H,21,22)
InChIKeyKLJOPGKUGZYOPR-UHFFFAOYSA-N
XLogP2.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid?
The IUPAC name of 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid (CID 22962) is 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid.
What is the SMILES notation for 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid?
The canonical SMILES for 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid is O=C(O)CCC(NC(=O)c1ccccc1)C(=O)N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid?
The InChIKey is KLJOPGKUGZYOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c21-16(22)11-10-15(18(24)20-12-6-1-2-7-13-20)19-17(23)14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,23)(H,21,22).
What are the key properties of 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid?
5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid is sourced from PubChem (CID 22962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).