5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid

C32H35NO5 — CID 159475007

IUPAC5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid
SMILESCCN(c1ccc(C(=O)CCCC(=O)O)cc1)[C@H](COc1ccc(-c2cc3ccccc3o2)cc1)C(C)C
InChIInChI=1S/C32H35NO5/c1-4-33(26-16-12-23(13-17-26)29(34)9-7-11-32(35)36)28(22(2)3)21-37-27-18-14-24(15-19-27)31-20-25-8-5-6-10-30(25)38-31/h5-6,8,10,12-20,22,28H,4,7,9,11,21H2,1-3H3,(H,35,36)/t28-/m1/s1
InChIKeyLWGQVIFSHZZQRJ-MUUNZHRXSA-N
MW513.63 g/mol
LogP7.47
Rot. Bonds13

About 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid

5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid (PubChem CID 159475007) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid
PubChem CID159475007
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid
SMILESCCN(c1ccc(C(=O)CCCC(=O)O)cc1)[C@H](COc1ccc(-c2cc3ccccc3o2)cc1)C(C)C
InChIInChI=1S/C32H35NO5/c1-4-33(26-16-12-23(13-17-26)29(34)9-7-11-32(35)36)28(22(2)3)21-37-27-18-14-24(15-19-27)31-20-25-8-5-6-10-30(25)38-31/h5-6,8,10,12-20,22,28H,4,7,9,11,21H2,1-3H3,(H,35,36)/t28-/m1/s1
InChIKeyLWGQVIFSHZZQRJ-MUUNZHRXSA-N
XLogP7.47
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid
CID 158980065
5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158509206
1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-amine
CID 146224407
5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 148647907
tert-butyl N-[1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]carbamate
CID 146224075
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
3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224280
4-(1-benzofuran-2-yl)-N,N-diphenylaniline
CID 139080403
5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 160940214
(2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid
CID 151834711
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
4-[4-(1-benzofuran-2-yl)phenyl]-N-[4-[4-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenylaniline
CID 164744662

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid (CID 159475007) is 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid is CCN(c1ccc(C(=O)CCCC(=O)O)cc1)[C@H](COc1ccc(-c2cc3ccccc3o2)cc1)C(C)C.
What is the InChIKey of 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid?
The InChIKey is LWGQVIFSHZZQRJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35NO5/c1-4-33(26-16-12-23(13-17-26)29(34)9-7-11-32(35)36)28(22(2)3)21-37-27-18-14-24(15-19-27)31-20-25-8-5-6-10-30(25)38-31/h5-6,8,10,12-20,22,28H,4,7,9,11,21H2,1-3H3,(H,35,36)/t28-/m1/s1.
What are the key properties of 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid?
5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid has a molecular weight of 513.63 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 159475007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).