3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid

C33H28FN3O5 — CID 146224122

IUPAC3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C33H28FN3O5/c34-25-11-5-21(6-12-25)19-28(36-26-15-9-23(10-16-26)32(40)35-18-17-31(38)39)33(41)37-27-13-7-22(8-14-27)30-20-24-3-1-2-4-29(24)42-30/h1-16,20,28,36H,17-19H2,(H,35,40)(H,37,41)(H,38,39)/t28-/m0/s1
InChIKeyBGRRPTQIZUPVDC-NDEPHWFRSA-N
MW565.60 g/mol
LogP6.11
Rot. Bonds11

About 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224122) has the molecular formula C33H28FN3O5 and a molecular weight of 565.60 g/mol. Its IUPAC name is 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146224122
Molecular FormulaC33H28FN3O5
Molecular Weight565.60 g/mol
Exact Mass565.20
IUPAC Name3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C33H28FN3O5/c34-25-11-5-21(6-12-25)19-28(36-26-15-9-23(10-16-26)32(40)35-18-17-31(38)39)33(41)37-27-13-7-22(8-14-27)30-20-24-3-1-2-4-29(24)42-30/h1-16,20,28,36H,17-19H2,(H,35,40)(H,37,41)(H,38,39)/t28-/m0/s1
InChIKeyBGRRPTQIZUPVDC-NDEPHWFRSA-N
XLogP6.11
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146239959
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
CID 147301894
4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 147504552
[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
CID 88866810
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866790
3-[[4-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224503
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate
CID 162240332
(3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid
CID 22093535
3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid
CID 119223044
4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid
CID 67766199
ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate
CID 146239968

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224122) is 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1.
What is the InChIKey of 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is BGRRPTQIZUPVDC-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H28FN3O5/c34-25-11-5-21(6-12-25)19-28(36-26-15-9-23(10-16-26)32(40)35-18-17-31(38)39)33(41)37-27-13-7-22(8-14-27)30-20-24-3-1-2-4-29(24)42-30/h1-16,20,28,36H,17-19H2,(H,35,40)(H,37,41)(H,38,39)/t28-/m0/s1.
What are the key properties of 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 565.60 g/mol, XLogP of 6.11, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).