2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate

C21H36N2O6 — CID 58021763

IUPAC2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate
SMILESC/C=C/CNC(=O)CCC(=O)OCCOC(=O)CCC(=O)NCCCCCCC
InChIInChI=1S/C21H36N2O6/c1-3-5-7-8-9-15-23-19(25)11-13-21(27)29-17-16-28-20(26)12-10-18(24)22-14-6-4-2/h4,6H,3,5,7-17H2,1-2H3,(H,22,24)(H,23,25)/b6-4+
InChIKeyUVPMTQOWKYIDQL-GQCTYLIASA-N
MW412.53 g/mol
LogP2.41
Rot. Bonds17

About 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate

2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate (PubChem CID 58021763) has the molecular formula C21H36N2O6 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate
PubChem CID58021763
Molecular FormulaC21H36N2O6
Molecular Weight412.53 g/mol
Exact Mass412.26
IUPAC Name2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate
SMILESC/C=C/CNC(=O)CCC(=O)OCCOC(=O)CCC(=O)NCCCCCCC
InChIInChI=1S/C21H36N2O6/c1-3-5-7-8-9-15-23-19(25)11-13-21(27)29-17-16-28-20(26)12-10-18(24)22-14-6-4-2/h4,6H,3,5,7-17H2,1-2H3,(H,22,24)(H,23,25)/b6-4+
InChIKeyUVPMTQOWKYIDQL-GQCTYLIASA-N
XLogP2.41
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate?
The IUPAC name of 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate (CID 58021763) is 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate.
What is the SMILES notation for 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate?
The canonical SMILES for 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate is C/C=C/CNC(=O)CCC(=O)OCCOC(=O)CCC(=O)NCCCCCCC.
What is the InChIKey of 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate?
The InChIKey is UVPMTQOWKYIDQL-GQCTYLIASA-N. The full InChI is InChI=1S/C21H36N2O6/c1-3-5-7-8-9-15-23-19(25)11-13-21(27)29-17-16-28-20(26)12-10-18(24)22-14-6-4-2/h4,6H,3,5,7-17H2,1-2H3,(H,22,24)(H,23,25)/b6-4+.
What are the key properties of 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate?
2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate has a molecular weight of 412.53 g/mol, XLogP of 2.41, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-but-2-enyl]amino]-4-oxobutanoyl]oxyethyl 4-(heptylamino)-4-oxobutanoate is sourced from PubChem (CID 58021763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).