3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

C33H31BrN2O4 — CID 68871263

IUPAC3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(Br)ccc1N1CCCCC1)c1ccc(-c2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C33H31BrN2O4/c34-25-17-18-30(36-19-7-2-8-20-36)28(21-25)33(39)35-29(22-32(37)38)24-15-13-23(14-16-24)27-11-5-6-12-31(27)40-26-9-3-1-4-10-26/h1,3-6,9-18,21,29H,2,7-8,19-20,22H2,(H,35,39)(H,37,38)
InChIKeyPXFQVOQLLSSMHI-UHFFFAOYSA-N
MW599.53 g/mol
LogP7.84
Rot. Bonds9

About 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 68871263) has the molecular formula C33H31BrN2O4 and a molecular weight of 599.53 g/mol. Its IUPAC name is 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
PubChem CID68871263
Molecular FormulaC33H31BrN2O4
Molecular Weight599.53 g/mol
Exact Mass598.15
IUPAC Name3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(Br)ccc1N1CCCCC1)c1ccc(-c2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C33H31BrN2O4/c34-25-17-18-30(36-19-7-2-8-20-36)28(21-25)33(39)35-29(22-32(37)38)24-15-13-23(14-16-24)27-11-5-6-12-31(27)40-26-9-3-1-4-10-26/h1,3-6,9-18,21,29H,2,7-8,19-20,22H2,(H,35,39)(H,37,38)
InChIKeyPXFQVOQLLSSMHI-UHFFFAOYSA-N
XLogP7.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 68869317
methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 11250745
4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid
CID 70588447
methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
CID 69205220
(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717538
(2S)-2-[[5-bromo-2-(cyclopropylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717597
4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 58717689
3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 87913267
(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717865
(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718054
methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717828
3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 68868895

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (CID 68871263) is 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is O=C(O)CC(NC(=O)c1cc(Br)ccc1N1CCCCC1)c1ccc(-c2ccccc2Oc2ccccc2)cc1.
What is the InChIKey of 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The InChIKey is PXFQVOQLLSSMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN2O4/c34-25-17-18-30(36-19-7-2-8-20-36)28(21-25)33(39)35-29(22-32(37)38)24-15-13-23(14-16-24)27-11-5-6-12-31(27)40-26-9-3-1-4-10-26/h1,3-6,9-18,21,29H,2,7-8,19-20,22H2,(H,35,39)(H,37,38).
What are the key properties of 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 599.53 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 68871263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).