4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid

C20H27N3O4 — CID 119253300

IUPAC4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1nn(CC(C)C)c(=O)c2ccccc12)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-12(2)9-14(20(26)27)10-21-18(24)17-15-7-5-6-8-16(15)19(25)23(22-17)11-13(3)4/h5-8,12-14H,9-11H2,1-4H3,(H,21,24)(H,26,27)
InChIKeyGPEKGRBXCQMGPH-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.53
Rot. Bonds8

About 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid

4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid (PubChem CID 119253300) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
PubChem CID119253300
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1nn(CC(C)C)c(=O)c2ccccc12)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-12(2)9-14(20(26)27)10-21-18(24)17-15-7-5-6-8-16(15)19(25)23(22-17)11-13(3)4/h5-8,12-14H,9-11H2,1-4H3,(H,21,24)(H,26,27)
InChIKeyGPEKGRBXCQMGPH-UHFFFAOYSA-N
XLogP2.53
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]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

Related Compounds

N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51143941
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
N-[2-(1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 78767432
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid (CID 119253300) is 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid is CC(C)CC(CNC(=O)c1nn(CC(C)C)c(=O)c2ccccc12)C(=O)O.
What is the InChIKey of 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid?
The InChIKey is GPEKGRBXCQMGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-12(2)9-14(20(26)27)10-21-18(24)17-15-7-5-6-8-16(15)19(25)23(22-17)11-13(3)4/h5-8,12-14H,9-11H2,1-4H3,(H,21,24)(H,26,27).
What are the key properties of 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid?
4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 119253300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).