ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate

C23H23Br2N3O4 — CID 86279932

IUPACethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate
SMILESCCC[C@@H](C(=O)NCC(=O)OCC)n1c(C(=O)c2ccccc2)nc2cc(Br)c(Br)cc21
InChIInChI=1S/C23H23Br2N3O4/c1-3-8-18(23(31)26-13-20(29)32-4-2)28-19-12-16(25)15(24)11-17(19)27-22(28)21(30)14-9-6-5-7-10-14/h5-7,9-12,18H,3-4,8,13H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyBDRQGNFAASWALX-SFHVURJKSA-N
MW565.26 g/mol
LogP4.81
Rot. Bonds9

About ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate

ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate (PubChem CID 86279932) has the molecular formula C23H23Br2N3O4 and a molecular weight of 565.26 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate
PubChem CID86279932
Molecular FormulaC23H23Br2N3O4
Molecular Weight565.26 g/mol
Exact Mass563.01
IUPAC Nameethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate
SMILESCCC[C@@H](C(=O)NCC(=O)OCC)n1c(C(=O)c2ccccc2)nc2cc(Br)c(Br)cc21
InChIInChI=1S/C23H23Br2N3O4/c1-3-8-18(23(31)26-13-20(29)32-4-2)28-19-12-16(25)15(24)11-17(19)27-22(28)21(30)14-9-6-5-7-10-14/h5-7,9-12,18H,3-4,8,13H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyBDRQGNFAASWALX-SFHVURJKSA-N
XLogP4.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.26
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate with MolForge

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Related Compounds

2-(2-benzoyl-6-methoxybenzimidazol-1-yl)-N-tert-butylbutanamide
CID 90871410
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
CID 83038109
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
[[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138521827
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
ethyl 2-[[2-[benzoyl(methyl)amino]acetyl]amino]acetate
CID 47257628
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
CID 156564990
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate;hydrochloride
CID 156564989
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride
CID 156564987
[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138521870

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate (CID 86279932) is ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate is CCC[C@@H](C(=O)NCC(=O)OCC)n1c(C(=O)c2ccccc2)nc2cc(Br)c(Br)cc21.
What is the InChIKey of ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate?
The InChIKey is BDRQGNFAASWALX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23Br2N3O4/c1-3-8-18(23(31)26-13-20(29)32-4-2)28-19-12-16(25)15(24)11-17(19)27-22(28)21(30)14-9-6-5-7-10-14/h5-7,9-12,18H,3-4,8,13H2,1-2H3,(H,26,31)/t18-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate?
ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate has a molecular weight of 565.26 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(2-benzoyl-5,6-dibromobenzimidazol-1-yl)pentanoyl]amino]acetate is sourced from PubChem (CID 86279932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).