(3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid

C24H21N3O4 — CID 59607626

IUPAC(3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C24H21N3O4/c28-22(29)14-19(12-15-6-8-17(9-7-15)16-4-2-1-3-5-16)25-23(30)18-10-11-20-21(13-18)27-24(31)26-20/h1-11,13,19H,12,14H2,(H,25,30)(H,28,29)(H2,26,27,31)/t19-/m1/s1
InChIKeyQGWHFBYVDYTUCT-LJQANCHMSA-N
MW415.45 g/mol
LogP3.34
Rot. Bonds7

About (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid

(3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid (PubChem CID 59607626) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid
PubChem CID59607626
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C24H21N3O4/c28-22(29)14-19(12-15-6-8-17(9-7-15)16-4-2-1-3-5-16)25-23(30)18-10-11-20-21(13-18)27-24(31)26-20/h1-11,13,19H,12,14H2,(H,25,30)(H,28,29)(H2,26,27,31)/t19-/m1/s1
InChIKeyQGWHFBYVDYTUCT-LJQANCHMSA-N
XLogP3.34
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(5-oxo-4H-1,2,4-oxadiazole-3-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid
CID 135973139
4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]pent-4-enoic acid
CID 90334439
4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59607578
(3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid
CID 59607731
methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 160722497
(2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 135973209
(3R)-4-(3-fluorophenyl)-3-(naphthalene-2-carbonylamino)butanoic acid
CID 46884011
5-benzoyl-1,3-dihydrobenzimidazol-2-one
CID 854379
4-[(5-oxo-4H-1,2,4-oxadiazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 136647596
4-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59608318
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-phenylacetamide
CID 110785246
3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid
CID 59608166

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid?
The IUPAC name of (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid (CID 59607626) is (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid.
What is the SMILES notation for (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid?
The canonical SMILES for (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid is O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid?
The InChIKey is QGWHFBYVDYTUCT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H21N3O4/c28-22(29)14-19(12-15-6-8-17(9-7-15)16-4-2-1-3-5-16)25-23(30)18-10-11-20-21(13-18)27-24(31)26-20/h1-11,13,19H,12,14H2,(H,25,30)(H,28,29)(H2,26,27,31)/t19-/m1/s1.
What are the key properties of (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid?
(3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 59607626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).