[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate

C22H25N3O5 — CID 8639131

IUPAC[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)cc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H25N3O5/c1-12(2)15-6-5-13(3)19(9-15)29-11-20(26)30-14(4)21(27)23-16-7-8-17-18(10-16)25-22(28)24-17/h5-10,12,14H,11H2,1-4H3,(H,23,27)(H2,24,25,28)/t14-/m0/s1
InChIKeyBTFPRXGDNKYVGN-AWEZNQCLSA-N
MW411.46 g/mol
LogP3.24
Rot. Bonds7

About [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate (PubChem CID 8639131) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate
PubChem CID8639131
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)cc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H25N3O5/c1-12(2)15-6-5-13(3)19(9-15)29-11-20(26)30-14(4)21(27)23-16-7-8-17-18(10-16)25-22(28)24-17/h5-10,12,14H,11H2,1-4H3,(H,23,27)(H2,24,25,28)/t14-/m0/s1
InChIKeyBTFPRXGDNKYVGN-AWEZNQCLSA-N
XLogP3.24
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-chloro-4-fluorophenoxy)acetate
CID 8944983
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 8639189
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957420
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate
CID 8560156
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
CID 9063294
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383040
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000228
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549941
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 8979866
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091777
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779350
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740471

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate (CID 8639131) is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate is Cc1ccc(C(C)C)cc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
The InChIKey is BTFPRXGDNKYVGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-12(2)15-6-5-13(3)19(9-15)29-11-20(26)30-14(4)21(27)23-16-7-8-17-18(10-16)25-22(28)24-17/h5-10,12,14H,11H2,1-4H3,(H,23,27)(H2,24,25,28)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate has a molecular weight of 411.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8639131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).