diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate

C23H39N3O10 — CID 86178402

IUPACdiethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCC(N)C(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H39N3O10/c1-5-33-19(28)13-10-16(22(31)35-7-3)25-18(27)12-9-15(24)21(30)26-17(23(32)36-8-4)11-14-20(29)34-6-2/h15-17H,5-14,24H2,1-4H3,(H,25,27)(H,26,30)
InChIKeyRWILEZDVCZCUFP-UHFFFAOYSA-N
MW517.58 g/mol
LogP-0.12
Rot. Bonds18

About diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate

diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 86178402) has the molecular formula C23H39N3O10 and a molecular weight of 517.58 g/mol. Its IUPAC name is diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
PubChem CID86178402
Molecular FormulaC23H39N3O10
Molecular Weight517.58 g/mol
Exact Mass517.26
IUPAC Namediethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCC(N)C(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H39N3O10/c1-5-33-19(28)13-10-16(22(31)35-7-3)25-18(27)12-9-15(24)21(30)26-17(23(32)36-8-4)11-14-20(29)34-6-2/h15-17H,5-14,24H2,1-4H3,(H,25,27)(H,26,30)
InChIKeyRWILEZDVCZCUFP-UHFFFAOYSA-N
XLogP-0.12
TPSA189.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R)-2-[[(2R)-2-amino-5-methoxy-5-oxopentanoyl]amino]pentanedioate
CID 137495952
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
[(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
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate
CID 101451173
diethyl (2S)-2-methylpentanedioate
CID 89120789
2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoic acid
CID 87554672
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate
CID 95771967
diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate
CID 102088016
ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 101231922

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate (CID 86178402) is diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)CCC(N)C(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?
The InChIKey is RWILEZDVCZCUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O10/c1-5-33-19(28)13-10-16(22(31)35-7-3)25-18(27)12-9-15(24)21(30)26-17(23(32)36-8-4)11-14-20(29)34-6-2/h15-17H,5-14,24H2,1-4H3,(H,25,27)(H,26,30).
What are the key properties of diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 517.58 g/mol, XLogP of -0.12, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 86178402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).