(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate

C21H28N5O4- — CID 8015917

IUPAC(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)C(=O)[O-]
InChIInChI=1S/C21H29N5O4/c1-14(2)18(19(28)29)24-17(27)10-4-3-7-11-22-21(30)26-13-12-25-16-9-6-5-8-15(16)23-20(25)26/h5-6,8-9,14,18H,3-4,7,10-13H2,1-2H3,(H,22,30)(H,24,27)(H,28,29)/p-1/t18-/m0/s1
InChIKeyZXYBFPKQCVGTGC-SFHVURJKSA-M
MW414.49 g/mol
LogP1.02
Rot. Bonds9

About (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate

(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate (PubChem CID 8015917) has the molecular formula C21H28N5O4- and a molecular weight of 414.49 g/mol. Its IUPAC name is (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate
PubChem CID8015917
Molecular FormulaC21H28N5O4-
Molecular Weight414.49 g/mol
Exact Mass414.21
IUPAC Name(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)C(=O)[O-]
InChIInChI=1S/C21H29N5O4/c1-14(2)18(19(28)29)24-17(27)10-4-3-7-11-22-21(30)26-13-12-25-16-9-6-5-8-15(16)23-20(25)26/h5-6,8-9,14,18H,3-4,7,10-13H2,1-2H3,(H,22,30)(H,24,27)(H,28,29)/p-1/t18-/m0/s1
InChIKeyZXYBFPKQCVGTGC-SFHVURJKSA-M
XLogP1.02
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid
CID 40826588
2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]acetate
CID 8016164
(2R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoic acid
CID 92506559
(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
CID 8016047
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78529305
N-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 56737614
N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78595582
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 7711105
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 73256640
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73400899
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
CID 78593148
N-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 7711248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate (CID 8015917) is (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)C(=O)[O-].
What is the InChIKey of (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate?
The InChIKey is ZXYBFPKQCVGTGC-SFHVURJKSA-M. The full InChI is InChI=1S/C21H29N5O4/c1-14(2)18(19(28)29)24-17(27)10-4-3-7-11-22-21(30)26-13-12-25-16-9-6-5-8-15(16)23-20(25)26/h5-6,8-9,14,18H,3-4,7,10-13H2,1-2H3,(H,22,30)(H,24,27)(H,28,29)/p-1/t18-/m0/s1.
What are the key properties of (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate?
(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate has a molecular weight of 414.49 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate is sourced from PubChem (CID 8015917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).