3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate

C21H23N5O6 — CID 157329231

IUPAC3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate
SMILESCC(=O)CCCC(=O)c1nc(N)c(C(=O)NCCC(=O)OC(=O)c2ccccc2)nc1N
InChIInChI=1S/C21H23N5O6/c1-12(27)6-5-9-14(28)16-18(22)26-17(19(23)25-16)20(30)24-11-10-15(29)32-21(31)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H2,22,26)(H2,23,25)(H,24,30)
InChIKeyYFBORZYWSRPHPC-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.09
Rot. Bonds10

About 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate

3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate (PubChem CID 157329231) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate.

Molecular Properties

Compound Name3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate
PubChem CID157329231
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate
SMILESCC(=O)CCCC(=O)c1nc(N)c(C(=O)NCCC(=O)OC(=O)c2ccccc2)nc1N
InChIInChI=1S/C21H23N5O6/c1-12(27)6-5-9-14(28)16-18(22)26-17(19(23)25-16)20(30)24-11-10-15(29)32-21(31)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H2,22,26)(H2,23,25)(H,24,30)
InChIKeyYFBORZYWSRPHPC-UHFFFAOYSA-N
XLogP1.09
TPSA184.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
CID 67890720
N-(4-oxopentyl)benzamide
CID 10798281
dibenzoyl octanedioate
CID 175475842
1-phenylheptane-1,6-dione
CID 11333176
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate
CID 160723466
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
3-oxobutyl benzoate
CID 10899468
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398769

Frequently Asked Questions

What is the IUPAC name of 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate?
The IUPAC name of 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate (CID 157329231) is 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate.
What is the SMILES notation for 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate?
The canonical SMILES for 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate is CC(=O)CCCC(=O)c1nc(N)c(C(=O)NCCC(=O)OC(=O)c2ccccc2)nc1N.
What is the InChIKey of 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate?
The InChIKey is YFBORZYWSRPHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6/c1-12(27)6-5-9-14(28)16-18(22)26-17(19(23)25-16)20(30)24-11-10-15(29)32-21(31)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H2,22,26)(H2,23,25)(H,24,30).
What are the key properties of 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate?
3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate has a molecular weight of 441.44 g/mol, XLogP of 1.09, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate is sourced from PubChem (CID 157329231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).