dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate

C26H32N2O6 — CID 166879211

IUPACdibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
SMILESCCC(=O)CCC(N)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-2-21(29)13-14-22(27)25(31)28-23(26(32)34-18-20-11-7-4-8-12-20)15-16-24(30)33-17-19-9-5-3-6-10-19/h3-12,22-23H,2,13-18,27H2,1H3,(H,28,31)
InChIKeyNVNSVMSPPXMRMF-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.82
Rot. Bonds14

About dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate

dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate (PubChem CID 166879211) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
PubChem CID166879211
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Namedibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
SMILESCCC(=O)CCC(N)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-2-21(29)13-14-22(27)25(31)28-23(26(32)34-18-20-11-7-4-8-12-20)15-16-24(30)33-17-19-9-5-3-6-10-19/h3-12,22-23H,2,13-18,27H2,1H3,(H,28,31)
InChIKeyNVNSVMSPPXMRMF-UHFFFAOYSA-N
XLogP2.82
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl 4-amino-5-oxooctanoate
CID 123170480
benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
CID 174940373
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane
CID 144671216
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate?
The IUPAC name of dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate (CID 166879211) is dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate.
What is the SMILES notation for dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate?
The canonical SMILES for dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate is CCC(=O)CCC(N)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate?
The InChIKey is NVNSVMSPPXMRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-2-21(29)13-14-22(27)25(31)28-23(26(32)34-18-20-11-7-4-8-12-20)15-16-24(30)33-17-19-9-5-3-6-10-19/h3-12,22-23H,2,13-18,27H2,1H3,(H,28,31).
What are the key properties of dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate?
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate has a molecular weight of 468.55 g/mol, XLogP of 2.82, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate is sourced from PubChem (CID 166879211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).