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

C22H31N5O4 — CID 25427545

IUPAC(2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C22H31N5O4/c1-5-13(3)17(19(28)24-18(20(29)30)14(4)6-2)25-22(31)27-12-11-26-16-10-8-7-9-15(16)23-21(26)27/h7-10,13-14,17-18H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,31)(H,29,30)/t13-,14+,17+,18+/m1/s1
InChIKeyZRDZGZVFKZGFQP-BODMPHMZSA-N
MW429.52 g/mol
LogP2.60
Rot. Bonds8

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

(2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 25427545) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid
PubChem CID25427545
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name(2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C22H31N5O4/c1-5-13(3)17(19(28)24-18(20(29)30)14(4)6-2)25-22(31)27-12-11-26-16-10-8-7-9-15(16)23-21(26)27/h7-10,13-14,17-18H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,31)(H,29,30)/t13-,14+,17+,18+/m1/s1
InChIKeyZRDZGZVFKZGFQP-BODMPHMZSA-N
XLogP2.60
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 73256640
(2R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoic acid
CID 92506559
(2S,3R)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylpentanoic acid
CID 40826588
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
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
CID 78593148
(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
CID 8016047
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
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73401132

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid (CID 25427545) is (2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ZRDZGZVFKZGFQP-BODMPHMZSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-5-13(3)17(19(28)24-18(20(29)30)14(4)6-2)25-22(31)27-12-11-26-16-10-8-7-9-15(16)23-21(26)27/h7-10,13-14,17-18H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,31)(H,29,30)/t13-,14+,17+,18+/m1/s1.
What are the key properties of (2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 429.52 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S,3R)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 25427545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).