diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate

C28H48N2O10 — CID 3104562

IUPACdiethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H48N2O10/c1-5-37-25(33)19-17-21(27(35)39-7-3)29-23(31)15-13-11-9-10-12-14-16-24(32)30-22(28(36)40-8-4)18-20-26(34)38-6-2/h21-22H,5-20H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyYBVVVXKPVPVQTE-UHFFFAOYSA-N
MW572.70 g/mol
LogP2.89
Rot. Bonds23

About diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate

diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate (PubChem CID 3104562) has the molecular formula C28H48N2O10 and a molecular weight of 572.70 g/mol. Its IUPAC name is diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
PubChem CID3104562
Molecular FormulaC28H48N2O10
Molecular Weight572.70 g/mol
Exact Mass572.33
IUPAC Namediethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H48N2O10/c1-5-37-25(33)19-17-21(27(35)39-7-3)29-23(31)15-13-11-9-10-12-14-16-24(32)30-22(28(36)40-8-4)18-20-26(34)38-6-2/h21-22H,5-20H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyYBVVVXKPVPVQTE-UHFFFAOYSA-N
XLogP2.89
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 52.89
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'}

Analyze diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate with MolForge

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Related Compounds

diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide
CID 10527217
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate (CID 3104562) is diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)CCCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate?
The InChIKey is YBVVVXKPVPVQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O10/c1-5-37-25(33)19-17-21(27(35)39-7-3)29-23(31)15-13-11-9-10-12-14-16-24(32)30-22(28(36)40-8-4)18-20-26(34)38-6-2/h21-22H,5-20H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate?
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate has a molecular weight of 572.70 g/mol, XLogP of 2.89, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate is sourced from PubChem (CID 3104562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).