4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid

C36H28BrNO7 — CID 58717689

IUPAC4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Br)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3Oc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C36H28BrNO7/c37-27-18-19-32(44-22-24-12-16-26(17-13-24)35(40)41)30(21-27)34(39)38-31(36(42)43)20-23-10-14-25(15-11-23)29-8-4-5-9-33(29)45-28-6-2-1-3-7-28/h1-19,21,31H,20,22H2,(H,38,39)(H,40,41)(H,42,43)/t31-/m0/s1
InChIKeyKEIJIBSKPGZWSR-HKBQPEDESA-N
MW666.52 g/mol
LogP7.61
Rot. Bonds12

About 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid

4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid (PubChem CID 58717689) has the molecular formula C36H28BrNO7 and a molecular weight of 666.52 g/mol. Its IUPAC name is 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
PubChem CID58717689
Molecular FormulaC36H28BrNO7
Molecular Weight666.52 g/mol
Exact Mass665.10
IUPAC Name4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Br)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3Oc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C36H28BrNO7/c37-27-18-19-32(44-22-24-12-16-26(17-13-24)35(40)41)30(21-27)34(39)38-31(36(42)43)20-23-10-14-25(15-11-23)29-8-4-5-9-33(29)45-28-6-2-1-3-7-28/h1-19,21,31H,20,22H2,(H,38,39)(H,40,41)(H,42,43)/t31-/m0/s1
InChIKeyKEIJIBSKPGZWSR-HKBQPEDESA-N
XLogP7.61
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.52
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718054
(2S)-2-[[5-bromo-2-(cyclopropylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717597
(2S)-2-[[5-bromo-2-(isoquinolin-1-ylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717515
(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717865
methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58718064
methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 11250745
methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717828
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717538
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid (CID 58717689) is 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(Br)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3Oc3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid?
The InChIKey is KEIJIBSKPGZWSR-HKBQPEDESA-N. The full InChI is InChI=1S/C36H28BrNO7/c37-27-18-19-32(44-22-24-12-16-26(17-13-24)35(40)41)30(21-27)34(39)38-31(36(42)43)20-23-10-14-25(15-11-23)29-8-4-5-9-33(29)45-28-6-2-1-3-7-28/h1-19,21,31H,20,22H2,(H,38,39)(H,40,41)(H,42,43)/t31-/m0/s1.
What are the key properties of 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid?
4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid has a molecular weight of 666.52 g/mol, XLogP of 7.61, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 58717689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).