1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C20H34N4O5 — CID 123593316

IUPAC1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCCCCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C20H34N4O5/c1-5-6-7-8-11-16(25)22-17(13(2)3)18(26)21-14(4)19(27)24-12-9-10-15(23-24)20(28)29/h5,13-15,17,23H,1,6-12H2,2-4H3,(H,21,26)(H,22,25)(H,28,29)
InChIKeyMNNLVINRBNLCRC-UHFFFAOYSA-N
MW410.52 g/mol
LogP0.96
Rot. Bonds11

About 1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123593316) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID123593316
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Name1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCCCCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C20H34N4O5/c1-5-6-7-8-11-16(25)22-17(13(2)3)18(26)21-14(4)19(27)24-12-9-10-15(23-24)20(28)29/h5,13-15,17,23H,1,6-12H2,2-4H3,(H,21,26)(H,22,25)(H,28,29)
InChIKeyMNNLVINRBNLCRC-UHFFFAOYSA-N
XLogP0.96
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.96
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-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 123593316) is 1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C=CCCCCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C.
What is the InChIKey of 1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is MNNLVINRBNLCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-5-6-7-8-11-16(25)22-17(13(2)3)18(26)21-14(4)19(27)24-12-9-10-15(23-24)20(28)29/h5,13-15,17,23H,1,6-12H2,2-4H3,(H,21,26)(H,22,25)(H,28,29).
What are the key properties of 1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 410.52 g/mol, XLogP of 0.96, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123593316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).