methyl 5-(6-benzamidohexanoylamino)pentanoate

C19H28N2O4 — CID 22104036

IUPACmethyl 5-(6-benzamidohexanoylamino)pentanoate
SMILESCOC(=O)CCCCNC(=O)CCCCCNC(=O)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-25-18(23)13-7-9-14-20-17(22)12-6-3-8-15-21-19(24)16-10-4-2-5-11-16/h2,4-5,10-11H,3,6-9,12-15H2,1H3,(H,20,22)(H,21,24)
InChIKeyJWBRVHKGUZDUSE-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.44
Rot. Bonds12

About methyl 5-(6-benzamidohexanoylamino)pentanoate

methyl 5-(6-benzamidohexanoylamino)pentanoate (PubChem CID 22104036) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl 5-(6-benzamidohexanoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-(6-benzamidohexanoylamino)pentanoate
PubChem CID22104036
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namemethyl 5-(6-benzamidohexanoylamino)pentanoate
SMILESCOC(=O)CCCCNC(=O)CCCCCNC(=O)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-25-18(23)13-7-9-14-20-17(22)12-6-3-8-15-21-19(24)16-10-4-2-5-11-16/h2,4-5,10-11H,3,6-9,12-15H2,1H3,(H,20,22)(H,21,24)
InChIKeyJWBRVHKGUZDUSE-UHFFFAOYSA-N
XLogP2.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-benzamidohexanoylamino)pentanoate?
The IUPAC name of methyl 5-(6-benzamidohexanoylamino)pentanoate (CID 22104036) is methyl 5-(6-benzamidohexanoylamino)pentanoate.
What is the SMILES notation for methyl 5-(6-benzamidohexanoylamino)pentanoate?
The canonical SMILES for methyl 5-(6-benzamidohexanoylamino)pentanoate is COC(=O)CCCCNC(=O)CCCCCNC(=O)c1ccccc1.
What is the InChIKey of methyl 5-(6-benzamidohexanoylamino)pentanoate?
The InChIKey is JWBRVHKGUZDUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-25-18(23)13-7-9-14-20-17(22)12-6-3-8-15-21-19(24)16-10-4-2-5-11-16/h2,4-5,10-11H,3,6-9,12-15H2,1H3,(H,20,22)(H,21,24).
What are the key properties of methyl 5-(6-benzamidohexanoylamino)pentanoate?
methyl 5-(6-benzamidohexanoylamino)pentanoate has a molecular weight of 348.44 g/mol, XLogP of 2.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-benzamidohexanoylamino)pentanoate is sourced from PubChem (CID 22104036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).