diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate

C27H46N2O10 — CID 3104561

IUPACdiethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H46N2O10/c1-5-36-24(32)18-16-20(26(34)38-7-3)28-22(30)14-12-10-9-11-13-15-23(31)29-21(27(35)39-8-4)17-19-25(33)37-6-2/h20-21H,5-19H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyWMIZMOTUQDMONP-UHFFFAOYSA-N
MW558.67 g/mol
LogP2.50
Rot. Bonds22

About diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate

diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate (PubChem CID 3104561) has the molecular formula C27H46N2O10 and a molecular weight of 558.67 g/mol. Its IUPAC name is diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate
PubChem CID3104561
Molecular FormulaC27H46N2O10
Molecular Weight558.67 g/mol
Exact Mass558.32
IUPAC Namediethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H46N2O10/c1-5-36-24(32)18-16-20(26(34)38-7-3)28-22(30)14-12-10-9-11-13-15-23(31)29-21(27(35)39-8-4)17-19-25(33)37-6-2/h20-21H,5-19H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyWMIZMOTUQDMONP-UHFFFAOYSA-N
XLogP2.50
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate (CID 3104561) is diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)CCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate?
The InChIKey is WMIZMOTUQDMONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O10/c1-5-36-24(32)18-16-20(26(34)38-7-3)28-22(30)14-12-10-9-11-13-15-23(31)29-21(27(35)39-8-4)17-19-25(33)37-6-2/h20-21H,5-19H2,1-4H3,(H,28,30)(H,29,31).
What are the key properties of diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate?
diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate has a molecular weight of 558.67 g/mol, XLogP of 2.50, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[9-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-9-oxononanoyl]amino]pentanedioate is sourced from PubChem (CID 3104561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).