2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid

C21H21N5O4 — CID 78593191

IUPAC2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12
InChIInChI=1S/C21H21N5O4/c27-18(28)13-22-19(29)16(12-14-6-2-1-3-7-14)24-21(30)26-11-10-25-17-9-5-4-8-15(17)23-20(25)26/h1-9,16H,10-13H2,(H,22,29)(H,24,30)(H,27,28)
InChIKeyRTEHCXXYXNYRPO-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.38
Rot. Bonds6

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

2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid (PubChem CID 78593191) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid
PubChem CID78593191
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12
InChIInChI=1S/C21H21N5O4/c27-18(28)13-22-19(29)16(12-14-6-2-1-3-7-14)24-21(30)26-11-10-25-17-9-5-4-8-15(17)23-20(25)26/h1-9,16H,10-13H2,(H,22,29)(H,24,30)(H,27,28)
InChIKeyRTEHCXXYXNYRPO-UHFFFAOYSA-N
XLogP1.38
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoic acid
CID 47001220
N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73401010
N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78595582
(2R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoic acid
CID 92506559
N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 7711615
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73401132
N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78530144
(2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 25427545
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73256694
N-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 56737614
2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 7097050
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73400196

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid (CID 78593191) is 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12.
What is the InChIKey of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is RTEHCXXYXNYRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-18(28)13-22-19(29)16(12-14-6-2-1-3-7-14)24-21(30)26-11-10-25-17-9-5-4-8-15(17)23-20(25)26/h1-9,16H,10-13H2,(H,22,29)(H,24,30)(H,27,28).
What are the key properties of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid?
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 407.43 g/mol, XLogP of 1.38, 6 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-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 78593191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).