5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid

C18H28N4O4 — CID 143710062

IUPAC5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESC=C(N)NCCCC(NC(=O)c1cccn(CC(C)(C)C)c1=O)C(=O)O
InChIInChI=1S/C18H28N4O4/c1-12(19)20-9-5-8-14(17(25)26)21-15(23)13-7-6-10-22(16(13)24)11-18(2,3)4/h6-7,10,14,20H,1,5,8-9,11,19H2,2-4H3,(H,21,23)(H,25,26)
InChIKeyNUXUJWDSMHIUOE-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.88
Rot. Bonds9

About 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid

5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 143710062) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
PubChem CID143710062
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESC=C(N)NCCCC(NC(=O)c1cccn(CC(C)(C)C)c1=O)C(=O)O
InChIInChI=1S/C18H28N4O4/c1-12(19)20-9-5-8-14(17(25)26)21-15(23)13-7-6-10-22(16(13)24)11-18(2,3)4/h6-7,10,14,20H,1,5,8-9,11,19H2,2-4H3,(H,21,23)(H,25,26)
InChIKeyNUXUJWDSMHIUOE-UHFFFAOYSA-N
XLogP0.88
TPSA126.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
CID 143710044
(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622138
(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25156297
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid
CID 25155209
(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622171
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25155211
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid
CID 143710002
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
CID 107830012
2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
CID 114608686

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid (CID 143710062) is 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid is C=C(N)NCCCC(NC(=O)c1cccn(CC(C)(C)C)c1=O)C(=O)O.
What is the InChIKey of 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is NUXUJWDSMHIUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-12(19)20-9-5-8-14(17(25)26)21-15(23)13-7-6-10-22(16(13)24)11-18(2,3)4/h6-7,10,14,20H,1,5,8-9,11,19H2,2-4H3,(H,21,23)(H,25,26).
What are the key properties of 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 364.45 g/mol, XLogP of 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 143710062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).