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

C22H31N5O4 — CID 40826588

IUPAC(2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)C(=O)O
InChIInChI=1S/C22H31N5O4/c1-3-15(2)19(20(29)30)25-18(28)11-5-4-8-12-23-22(31)27-14-13-26-17-10-7-6-9-16(17)24-21(26)27/h6-7,9-10,15,19H,3-5,8,11-14H2,1-2H3,(H,23,31)(H,25,28)(H,29,30)/t15-,19+/m1/s1
InChIKeyXCTRPQGBIPSZOQ-BEFAXECRSA-N
MW429.52 g/mol
LogP2.74
Rot. Bonds10

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

(2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid (PubChem CID 40826588) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid
PubChem CID40826588
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name(2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)C(=O)O
InChIInChI=1S/C22H31N5O4/c1-3-15(2)19(20(29)30)25-18(28)11-5-4-8-12-23-22(31)27-14-13-26-17-10-7-6-9-16(17)24-21(26)27/h6-7,9-10,15,19H,3-5,8,11-14H2,1-2H3,(H,23,31)(H,25,28)(H,29,30)/t15-,19+/m1/s1
InChIKeyXCTRPQGBIPSZOQ-BEFAXECRSA-N
XLogP2.74
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate
CID 8015917
(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)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 73256640
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
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
CID 78593148
N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 78595582
2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
CID 43356416
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 7711105
2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-phenylpropanoic acid
CID 47001220
(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194002
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,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid (CID 40826588) is (2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)C(=O)O.
What is the InChIKey of (2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid?
The InChIKey is XCTRPQGBIPSZOQ-BEFAXECRSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-3-15(2)19(20(29)30)25-18(28)11-5-4-8-12-23-22(31)27-14-13-26-17-10-7-6-9-16(17)24-21(26)27/h6-7,9-10,15,19H,3-5,8,11-14H2,1-2H3,(H,23,31)(H,25,28)(H,29,30)/t15-,19+/m1/s1.
What are the key properties of (2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid?
(2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid has a molecular weight of 429.52 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 40826588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).