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

C13H19N5O4 — CID 25156292

IUPAC(2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
SMILESCn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O
InChIInChI=1S/C13H19N5O4/c1-18-7-3-4-8(11(18)20)10(19)17-9(12(21)22)5-2-6-16-13(14)15/h3-4,7,9H,2,5-6H2,1H3,(H,17,19)(H,21,22)(H4,14,15,16)/t9-/m0/s1
InChIKeyXWWUFMJOCUUTHV-VIFPVBQESA-N
MW309.33 g/mol
LogP-1.38
Rot. Bonds7

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

(2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 25156292) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
PubChem CID25156292
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
SMILESCn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O
InChIInChI=1S/C13H19N5O4/c1-18-7-3-4-8(11(18)20)10(19)17-9(12(21)22)5-2-6-16-13(14)15/h3-4,7,9H,2,5-6H2,1H3,(H,17,19)(H,21,22)(H4,14,15,16)/t9-/m0/s1
InChIKeyXWWUFMJOCUUTHV-VIFPVBQESA-N
XLogP-1.38
TPSA152.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.38
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'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid (CID 25156292) is (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid is Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?
The InChIKey is XWWUFMJOCUUTHV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N5O4/c1-18-7-3-4-8(11(18)20)10(19)17-9(12(21)22)5-2-6-16-13(14)15/h3-4,7,9H,2,5-6H2,1H3,(H,17,19)(H,21,22)(H4,14,15,16)/t9-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 309.33 g/mol, XLogP of -1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 25156292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).