(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid

C27H26BrN3O4 — CID 71711153

IUPAC(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1nc2cc(C(=O)N[C@@H](C)c3cccc(Br)c3)ccc2n1Cc1cccc(O[C@H](C)C(=O)O)c1
InChIInChI=1S/C27H26BrN3O4/c1-16(20-7-5-8-22(28)13-20)29-26(32)21-10-11-25-24(14-21)30-18(3)31(25)15-19-6-4-9-23(12-19)35-17(2)27(33)34/h4-14,16-17H,15H2,1-3H3,(H,29,32)(H,33,34)/t16-,17+/m0/s1
InChIKeyFJKLVIMNBDRGGJ-DLBZAZTESA-N
MW536.43 g/mol
LogP5.50
Rot. Bonds8

About (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 71711153) has the molecular formula C27H26BrN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID71711153
Molecular FormulaC27H26BrN3O4
Molecular Weight536.43 g/mol
Exact Mass535.11
IUPAC Name(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1nc2cc(C(=O)N[C@@H](C)c3cccc(Br)c3)ccc2n1Cc1cccc(O[C@H](C)C(=O)O)c1
InChIInChI=1S/C27H26BrN3O4/c1-16(20-7-5-8-22(28)13-20)29-26(32)21-10-11-25-24(14-21)30-18(3)31(25)15-19-6-4-9-23(12-19)35-17(2)27(33)34/h4-14,16-17H,15H2,1-3H3,(H,29,32)(H,33,34)/t16-,17+/m0/s1
InChIKeyFJKLVIMNBDRGGJ-DLBZAZTESA-N
XLogP5.50
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 175635955
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2-methyl-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
CID 118087994
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
(2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075858
2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71109704
(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075040
1,2-dimethyl-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 110765787
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
CID 89283451
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]indazole-6-carboxamide
CID 95073129

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid (CID 71711153) is (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid is Cc1nc2cc(C(=O)N[C@@H](C)c3cccc(Br)c3)ccc2n1Cc1cccc(O[C@H](C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is FJKLVIMNBDRGGJ-DLBZAZTESA-N. The full InChI is InChI=1S/C27H26BrN3O4/c1-16(20-7-5-8-22(28)13-20)29-26(32)21-10-11-25-24(14-21)30-18(3)31(25)15-19-6-4-9-23(12-19)35-17(2)27(33)34/h4-14,16-17H,15H2,1-3H3,(H,29,32)(H,33,34)/t16-,17+/m0/s1.
What are the key properties of (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 536.43 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71711153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).