2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid

C21H29N5O4 — CID 73256640

IUPAC2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)N1CCn2c1nc1ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C21H29N5O4/c1-5-13(4)17(19(28)29)23-18(27)16(12(2)3)24-21(30)26-11-10-25-15-9-7-6-8-14(15)22-20(25)26/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,23,27)(H,24,30)(H,28,29)
InChIKeyCQDIFMNXDMRGBC-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.21
Rot. Bonds7

About 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid

2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 73256640) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID73256640
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)N1CCn2c1nc1ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C21H29N5O4/c1-5-13(4)17(19(28)29)23-18(27)16(12(2)3)24-21(30)26-11-10-25-15-9-7-6-8-14(15)22-20(25)26/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,23,27)(H,24,30)(H,28,29)
InChIKeyCQDIFMNXDMRGBC-UHFFFAOYSA-N
XLogP2.21
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 25427545
(2R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoic acid
CID 92506559
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78529305
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73400196
(2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid
CID 40826588
(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
CID 8016047
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
CID 78593148
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73400899
N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78595582
2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoic acid
CID 47001220
N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78530236
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73256694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 73256640) is 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)N1CCn2c1nc1ccccc12)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is CQDIFMNXDMRGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-5-13(4)17(19(28)29)23-18(27)16(12(2)3)24-21(30)26-11-10-25-15-9-7-6-8-14(15)22-20(25)26/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,23,27)(H,24,30)(H,28,29).
What are the key properties of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid?
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 415.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 73256640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).