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

C27H46N2O10 — CID 92532578

IUPACdiethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)CCCCCCCC(=O)N[C@H](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)/t20-,21+
InChIKeyWMIZMOTUQDMONP-OYRHEFFESA-N
MW558.67 g/mol
LogP2.50
Rot. Bonds22

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

diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate (PubChem CID 92532578) has the molecular formula C27H46N2O10 and a molecular weight of 558.67 g/mol. Its IUPAC name is diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
PubChem CID92532578
Molecular FormulaC27H46N2O10
Molecular Weight558.67 g/mol
Exact Mass558.32
IUPAC Namediethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)CCCCCCCC(=O)N[C@H](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)/t20-,21+
InChIKeyWMIZMOTUQDMONP-OYRHEFFESA-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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Related Compounds

diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
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
[(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
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate (CID 92532578) is diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)CCCCCCCC(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate?
The InChIKey is WMIZMOTUQDMONP-OYRHEFFESA-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)/t20-,21+.
What are the key properties of diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate?
diethyl (2S)-2-[[9-[[(2R)-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 (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate is sourced from PubChem (CID 92532578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).