(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid

C20H25N3O5 — CID 7097199

IUPAC(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O
InChIInChI=1S/C20H25N3O5/c1-12(2)9-15(19(26)27)21-17(24)7-8-22-18(25)16-10-13-5-3-4-6-14(13)11-23(16)20(22)28/h3-6,12,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27)/t15-,16-/m0/s1
InChIKeyGQSXRBLWEBFBER-HOTGVXAUSA-N
MW387.44 g/mol
LogP1.38
Rot. Bonds7

About (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid

(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid (PubChem CID 7097199) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid
PubChem CID7097199
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O
InChIInChI=1S/C20H25N3O5/c1-12(2)9-15(19(26)27)21-17(24)7-8-22-18(25)16-10-13-5-3-4-6-14(13)11-23(16)20(22)28/h3-6,12,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27)/t15-,16-/m0/s1
InChIKeyGQSXRBLWEBFBER-HOTGVXAUSA-N
XLogP1.38
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate
CID 7097256
(2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid
CID 163050612
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide
CID 7677849
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid
CID 7646877
3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 78523845
6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide
CID 73399812
6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanoic acid
CID 4869128
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7680165
N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide
CID 78517831
2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoic acid
CID 43170163
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
CID 125134252
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid (CID 7097199) is (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid?
The InChIKey is GQSXRBLWEBFBER-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-12(2)9-15(19(26)27)21-17(24)7-8-22-18(25)16-10-13-5-3-4-6-14(13)11-23(16)20(22)28/h3-6,12,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid has a molecular weight of 387.44 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 7097199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).