2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C21H29N5O4S — CID 73256694

IUPAC2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)N1CCn2c1nc1ccccc12)C(=O)O
InChIInChI=1S/C21H29N5O4S/c1-13(2)12-16(18(27)22-15(19(28)29)8-11-31-3)24-21(30)26-10-9-25-17-7-5-4-6-14(17)23-20(25)26/h4-7,13,15-16H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)
InChIKeyNWUYEHNODHAUEA-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.30
Rot. Bonds9

About 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 73256694) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID73256694
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)N1CCn2c1nc1ccccc12)C(=O)O
InChIInChI=1S/C21H29N5O4S/c1-13(2)12-16(18(27)22-15(19(28)29)8-11-31-3)24-21(30)26-10-9-25-17-7-5-4-6-14(17)23-20(25)26/h4-7,13,15-16H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)
InChIKeyNWUYEHNODHAUEA-UHFFFAOYSA-N
XLogP2.30
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73400196
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73401132
N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 7711615
N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78530144
(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
CID 8016047
N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73400994
(2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 25427545
N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78595582
N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78530236
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-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78595450
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 73256694) is 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CC(C)C)NC(=O)N1CCn2c1nc1ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NWUYEHNODHAUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-13(2)12-16(18(27)22-15(19(28)29)8-11-31-3)24-21(30)26-10-9-25-17-7-5-4-6-14(17)23-20(25)26/h4-7,13,15-16H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29).
What are the key properties of 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 447.56 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 73256694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).