1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C19H32N4O5 — CID 123143943

IUPAC1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCCCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C19H32N4O5/c1-5-6-7-10-15(24)21-16(12(2)3)17(25)20-13(4)18(26)23-11-8-9-14(22-23)19(27)28/h5,12-14,16,22H,1,6-11H2,2-4H3,(H,20,25)(H,21,24)(H,27,28)
InChIKeyAOVDBOLKWDBHOC-UHFFFAOYSA-N
MW396.49 g/mol
LogP0.57
Rot. Bonds10

About 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123143943) has the molecular formula C19H32N4O5 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID123143943
Molecular FormulaC19H32N4O5
Molecular Weight396.49 g/mol
Exact Mass396.24
IUPAC Name1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCCCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C19H32N4O5/c1-5-6-7-10-15(24)21-16(12(2)3)17(25)20-13(4)18(26)23-11-8-9-14(22-23)19(27)28/h5,12-14,16,22H,1,6-11H2,2-4H3,(H,20,25)(H,21,24)(H,27,28)
InChIKeyAOVDBOLKWDBHOC-UHFFFAOYSA-N
XLogP0.57
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 123143943) is 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C=CCCCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C.
What is the InChIKey of 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is AOVDBOLKWDBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5/c1-5-6-7-10-15(24)21-16(12(2)3)17(25)20-13(4)18(26)23-11-8-9-14(22-23)19(27)28/h5,12-14,16,22H,1,6-11H2,2-4H3,(H,20,25)(H,21,24)(H,27,28).
What are the key properties of 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 0.57, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123143943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).