5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid

C20H25N5O4 — CID 143710124

IUPAC5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESCc1cccc(Cn2cccc(C(=O)NC(CCCN=C(N)N)C(=O)O)c2=O)c1
InChIInChI=1S/C20H25N5O4/c1-13-5-2-6-14(11-13)12-25-10-4-7-15(18(25)27)17(26)24-16(19(28)29)8-3-9-23-20(21)22/h2,4-7,10-11,16H,3,8-9,12H2,1H3,(H,24,26)(H,28,29)(H4,21,22,23)
InChIKeyUBJUODQBOHPNNF-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.44
Rot. Bonds9

About 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 143710124) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
PubChem CID143710124
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESCc1cccc(Cn2cccc(C(=O)NC(CCCN=C(N)N)C(=O)O)c2=O)c1
InChIInChI=1S/C20H25N5O4/c1-13-5-2-6-14(11-13)12-25-10-4-7-15(18(25)27)17(26)24-16(19(28)29)8-3-9-23-20(21)22/h2,4-7,10-11,16H,3,8-9,12H2,1H3,(H,24,26)(H,28,29)(H4,21,22,23)
InChIKeyUBJUODQBOHPNNF-UHFFFAOYSA-N
XLogP0.44
TPSA152.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25156297
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25155211
(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)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622138
(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
CID 143710044
N-(3-hydroxypropyl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110907215
N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide
CID 143710227
1-[(3-methylphenyl)methyl]-2-oxo-N-(5-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 86845826
N-[(1-hydroxycyclobutyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 111445693
N-(3,4-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7598355
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid (CID 143710124) is 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid is Cc1cccc(Cn2cccc(C(=O)NC(CCCN=C(N)N)C(=O)O)c2=O)c1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is UBJUODQBOHPNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-13-5-2-6-14(11-13)12-25-10-4-7-15(18(25)27)17(26)24-16(19(28)29)8-3-9-23-20(21)22/h2,4-7,10-11,16H,3,8-9,12H2,1H3,(H,24,26)(H,28,29)(H4,21,22,23).
What are the key properties of 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 399.45 g/mol, XLogP of 0.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 143710124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).