2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid

C28H29N3O4 — CID 175635955

IUPAC2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1nc2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2n1Cc1cccc(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C28H29N3O4/c1-18(21-10-6-5-7-11-21)29-26(32)22-13-14-25-24(16-22)30-19(2)31(25)17-20-9-8-12-23(15-20)35-28(3,4)27(33)34/h5-16,18H,17H2,1-4H3,(H,29,32)(H,33,34)/t18-/m0/s1
InChIKeyCNBAZAXZQZPYHH-SFHVURJKSA-N
MW471.56 g/mol
LogP5.13
Rot. Bonds8

About 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid

2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 175635955) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID175635955
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1nc2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2n1Cc1cccc(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C28H29N3O4/c1-18(21-10-6-5-7-11-21)29-26(32)22-13-14-25-24(16-22)30-19(2)31(25)17-20-9-8-12-23(15-20)35-28(3,4)27(33)34/h5-16,18H,17H2,1-4H3,(H,29,32)(H,33,34)/t18-/m0/s1
InChIKeyCNBAZAXZQZPYHH-SFHVURJKSA-N
XLogP5.13
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 71711153
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
CID 118087994
1,2-dimethyl-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 110765787
2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845629
2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 118088185
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845518
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
1-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)indazole-6-carboxamide
CID 53084634
2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 89283033
2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845615

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid (CID 175635955) is 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid is Cc1nc2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2n1Cc1cccc(OC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is CNBAZAXZQZPYHH-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-18(21-10-6-5-7-11-21)29-26(32)22-13-14-25-24(16-22)30-19(2)31(25)17-20-9-8-12-23(15-20)35-28(3,4)27(33)34/h5-16,18H,17H2,1-4H3,(H,29,32)(H,33,34)/t18-/m0/s1.
What are the key properties of 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 175635955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).