1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid

C28H35N5O4 — CID 143710147

IUPAC1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid
SMILESCc1cccc(C(c2cccc(C)c2)n2cccc(C)c2=O)c1.NC(N)=NCCCC(NC=O)C(=O)O
InChIInChI=1S/C21H21NO.C7H14N4O3/c1-15-7-4-10-18(13-15)20(19-11-5-8-16(2)14-19)22-12-6-9-17(3)21(22)23;8-7(9)10-3-1-2-5(6(13)14)11-4-12/h4-14,20H,1-3H3;4-5H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)
InChIKeyHRGXROFNIQRBKM-UHFFFAOYSA-N
MW505.62 g/mol
LogP2.65
Rot. Bonds10

About 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid

1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid (PubChem CID 143710147) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid.

Molecular Properties

Compound Name1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid
PubChem CID143710147
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid
SMILESCc1cccc(C(c2cccc(C)c2)n2cccc(C)c2=O)c1.NC(N)=NCCCC(NC=O)C(=O)O
InChIInChI=1S/C21H21NO.C7H14N4O3/c1-15-7-4-10-18(13-15)20(19-11-5-8-16(2)14-19)22-12-6-9-17(3)21(22)23;8-7(9)10-3-1-2-5(6(13)14)11-4-12/h4-14,20H,1-3H3;4-5H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)
InChIKeyHRGXROFNIQRBKM-UHFFFAOYSA-N
XLogP2.65
TPSA152.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate
CID 143710066
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
(2R)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid;methyl (2R)-5-(1-aminoethylideneamino)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoate;2,2,2-trifluoroacetaldehyde
CID 162148557
(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 89250492
ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
CID 141184905
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174579623
(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-(2,2-diphenylethylamino)pentanamide
CID 54186438
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375

Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid?
The IUPAC name of 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid (CID 143710147) is 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid.
What is the SMILES notation for 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid?
The canonical SMILES for 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid is Cc1cccc(C(c2cccc(C)c2)n2cccc(C)c2=O)c1.NC(N)=NCCCC(NC=O)C(=O)O.
What is the InChIKey of 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid?
The InChIKey is HRGXROFNIQRBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO.C7H14N4O3/c1-15-7-4-10-18(13-15)20(19-11-5-8-16(2)14-19)22-12-6-9-17(3)21(22)23;8-7(9)10-3-1-2-5(6(13)14)11-4-12/h4-14,20H,1-3H3;4-5H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10).
What are the key properties of 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid?
1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid has a molecular weight of 505.62 g/mol, XLogP of 2.65, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid is sourced from PubChem (CID 143710147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).