(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate

C21H28N5O4- — CID 8016047

IUPAC(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)N1CCn2c1nc1ccccc12)C(C)C)C(=O)[O-]
InChIInChI=1S/C21H29N5O4/c1-12(2)11-15(19(28)29)22-18(27)17(13(3)4)24-21(30)26-10-9-25-16-8-6-5-7-14(16)23-20(25)26/h5-8,12-13,15,17H,9-11H2,1-4H3,(H,22,27)(H,24,30)(H,28,29)/p-1/t15-,17-/m0/s1
InChIKeyWARARBSDTNAOQD-RDJZCZTQSA-M
MW414.49 g/mol
LogP0.87
Rot. Bonds7

About (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate

(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate (PubChem CID 8016047) has the molecular formula C21H28N5O4- and a molecular weight of 414.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
PubChem CID8016047
Molecular FormulaC21H28N5O4-
Molecular Weight414.49 g/mol
Exact Mass414.21
IUPAC Name(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)N1CCn2c1nc1ccccc12)C(C)C)C(=O)[O-]
InChIInChI=1S/C21H29N5O4/c1-12(2)11-15(19(28)29)22-18(27)17(13(3)4)24-21(30)26-10-9-25-16-8-6-5-7-14(16)23-20(25)26/h5-8,12-13,15,17H,9-11H2,1-4H3,(H,22,27)(H,24,30)(H,28,29)/p-1/t15-,17-/m0/s1
InChIKeyWARARBSDTNAOQD-RDJZCZTQSA-M
XLogP0.87
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate (CID 8016047) is (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N1CCn2c1nc1ccccc12)C(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is WARARBSDTNAOQD-RDJZCZTQSA-M. The full InChI is InChI=1S/C21H29N5O4/c1-12(2)11-15(19(28)29)22-18(27)17(13(3)4)24-21(30)26-10-9-25-16-8-6-5-7-14(16)23-20(25)26/h5-8,12-13,15,17H,9-11H2,1-4H3,(H,22,27)(H,24,30)(H,28,29)/p-1/t15-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?
(2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 414.49 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 8016047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).