(2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid

C20H24N4O4 — CID 25156012

IUPAC(2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
SMILESC/C(N)=N\CCC[C@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-14(21)22-11-5-10-17(20(27)28)23-18(25)16-9-6-12-24(19(16)26)13-15-7-3-2-4-8-15/h2-4,6-9,12,17H,5,10-11,13H2,1H3,(H2,21,22)(H,23,25)(H,27,28)/t17-/m0/s1
InChIKeyQYZYPWVVNAGHER-KRWDZBQOSA-N
MW384.44 g/mol
LogP1.24
Rot. Bonds9

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

(2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 25156012) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
PubChem CID25156012
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
SMILESC/C(N)=N\CCC[C@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-14(21)22-11-5-10-17(20(27)28)23-18(25)16-9-6-12-24(19(16)26)13-15-7-3-2-4-8-15/h2-4,6-9,12,17H,5,10-11,13H2,1H3,(H2,21,22)(H,23,25)(H,27,28)/t17-/m0/s1
InChIKeyQYZYPWVVNAGHER-KRWDZBQOSA-N
XLogP1.24
TPSA126.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.24
H-Bond Donors ≤ 53
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-(1-aminoethylideneamino)-2-[(1-benzyl-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-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid (CID 25156012) is (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid is C/C(N)=N\CCC[C@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?
The InChIKey is QYZYPWVVNAGHER-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-14(21)22-11-5-10-17(20(27)28)23-18(25)16-9-6-12-24(19(16)26)13-15-7-3-2-4-8-15/h2-4,6-9,12,17H,5,10-11,13H2,1H3,(H2,21,22)(H,23,25)(H,27,28)/t17-/m0/s1.
What are the key properties of (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?
(2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 384.44 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 25156012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).