2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid

C21H30N4O5 — CID 167471026

IUPAC2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid
SMILESCNC(=O)C(CCC=O)N(C=O)c1ccccc1N(C)C1CCN(CC(=O)O)CC1
InChIInChI=1S/C21H30N4O5/c1-22-21(30)19(8-5-13-26)25(15-27)18-7-4-3-6-17(18)23(2)16-9-11-24(12-10-16)14-20(28)29/h3-4,6-7,13,15-16,19H,5,8-12,14H2,1-2H3,(H,22,30)(H,28,29)
InChIKeyMDGXCVDEZBTTII-UHFFFAOYSA-N
MW418.49 g/mol
LogP0.73
Rot. Bonds11

About 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid

2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid (PubChem CID 167471026) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid
PubChem CID167471026
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid
SMILESCNC(=O)C(CCC=O)N(C=O)c1ccccc1N(C)C1CCN(CC(=O)O)CC1
InChIInChI=1S/C21H30N4O5/c1-22-21(30)19(8-5-13-26)25(15-27)18-7-4-3-6-17(18)23(2)16-9-11-24(12-10-16)14-20(28)29/h3-4,6-7,13,15-16,19H,5,8-12,14H2,1-2H3,(H,22,30)(H,28,29)
InChIKeyMDGXCVDEZBTTII-UHFFFAOYSA-N
XLogP0.73
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Dimethylamino-propylamino)-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 11834453
Epitope ID:2278478
CID 156738348
4-[2-(2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)-2-oxoethyl]tetrahydro-1(2H)-pyrazinecarbaldehyde
CID 4561966
(2S)-2-amino-5-(2-morpholin-4-ylanilino)-5-oxopentanoic acid
CID 122177329
(2S)-2-amino-5-oxo-5-(2-piperazin-1-ylanilino)pentanoic acid
CID 122177333
(2S)-2-amino-5-[2-(4-methylpiperazin-1-yl)anilino]-5-oxopentanoic acid
CID 122177336
(2S)-2-amino-5-oxo-5-(2-piperidin-1-ylanilino)pentanoic acid
CID 122177338
Ethyl 5-butanoyl-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carboxylate
CID 3078542
Ethyl 5-(N,N-diethylglycyl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carboxylate
CID 3078545
1H-1,5-Benzodiazepine-2-carboxylic acid, 2,3,4,5-tetrahydro-4-methyl-5-(4-morpholinylacetyl)-,ethyl ester
CID 3078548
Glycyl-phenyl-alanyl-leucyl-glycine
CID 68825005
N-formyl leucylphenyl-alanine
CID 129703953

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid (CID 167471026) is 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid is CNC(=O)C(CCC=O)N(C=O)c1ccccc1N(C)C1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid?
The InChIKey is MDGXCVDEZBTTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-22-21(30)19(8-5-13-26)25(15-27)18-7-4-3-6-17(18)23(2)16-9-11-24(12-10-16)14-20(28)29/h3-4,6-7,13,15-16,19H,5,8-12,14H2,1-2H3,(H,22,30)(H,28,29).
What are the key properties of 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid?
2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid has a molecular weight of 418.49 g/mol, XLogP of 0.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 167471026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).