7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide

C20H31N3O3 — CID 23393715

IUPAC7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide
SMILESCCCC(C)C(=O)NC(CCCCN)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-3-9-15(2)19(25)23-17(12-7-8-13-21)18(24)20(26)22-14-16-10-5-4-6-11-16/h4-6,10-11,15,17H,3,7-9,12-14,21H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXGBHSYQHSLDROY-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.92
Rot. Bonds12

About 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide

7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide (PubChem CID 23393715) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide.

Molecular Properties

Compound Name7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide
PubChem CID23393715
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide
SMILESCCCC(C)C(=O)NC(CCCCN)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-3-9-15(2)19(25)23-17(12-7-8-13-21)18(24)20(26)22-14-16-10-5-4-6-11-16/h4-6,10-11,15,17H,3,7-9,12-14,21H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXGBHSYQHSLDROY-UHFFFAOYSA-N
XLogP1.92
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide?
The IUPAC name of 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide (CID 23393715) is 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide.
What is the SMILES notation for 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide?
The canonical SMILES for 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide is CCCC(C)C(=O)NC(CCCCN)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide?
The InChIKey is XGBHSYQHSLDROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-9-15(2)19(25)23-17(12-7-8-13-21)18(24)20(26)22-14-16-10-5-4-6-11-16/h4-6,10-11,15,17H,3,7-9,12-14,21H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide?
7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide has a molecular weight of 361.49 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide is sourced from PubChem (CID 23393715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).