2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane

C30H34N2O6 — CID 161307667

IUPAC2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane
SMILESCC.CC(=O)N1CCC[C@@H]1COc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C28H28N2O6.C2H6/c1-19(31)30-16-4-5-21(30)18-35-22-12-14-24(15-13-22)36-23-10-8-20(9-11-23)17-27(32)29-26-7-3-2-6-25(26)28(33)34;1-2/h2-3,6-15,21H,4-5,16-18H2,1H3,(H,29,32)(H,33,34);1-2H3/t21-;/m1./s1
InChIKeyVILWYEBPMHSMKI-ZMBIFBSDSA-N
MW518.61 g/mol
LogP5.77
Rot. Bonds9

About 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane

2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane (PubChem CID 161307667) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane.

Molecular Properties

Compound Name2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane
PubChem CID161307667
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane
SMILESCC.CC(=O)N1CCC[C@@H]1COc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C28H28N2O6.C2H6/c1-19(31)30-16-4-5-21(30)18-35-22-12-14-24(15-13-22)36-23-10-8-20(9-11-23)17-27(32)29-26-7-3-2-6-25(26)28(33)34;1-2/h2-3,6-15,21H,4-5,16-18H2,1H3,(H,29,32)(H,33,34);1-2H3/t21-;/m1./s1
InChIKeyVILWYEBPMHSMKI-ZMBIFBSDSA-N
XLogP5.77
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane with MolForge

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Related Compounds

2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601744
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
2-[[2-[4-(4-piperidin-4-yloxyphenoxy)phenyl]acetyl]amino]benzoic acid
CID 22484932
2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid
CID 59111563
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid
CID 20780980
2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 59111581
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601942
2-[[2-(4-acetamidophenyl)acetyl]amino]benzoic acid
CID 108804791

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane?
The IUPAC name of 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane (CID 161307667) is 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane.
What is the SMILES notation for 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane?
The canonical SMILES for 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane is CC.CC(=O)N1CCC[C@@H]1COc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane?
The InChIKey is VILWYEBPMHSMKI-ZMBIFBSDSA-N. The full InChI is InChI=1S/C28H28N2O6.C2H6/c1-19(31)30-16-4-5-21(30)18-35-22-12-14-24(15-13-22)36-23-10-8-20(9-11-23)17-27(32)29-26-7-3-2-6-25(26)28(33)34;1-2/h2-3,6-15,21H,4-5,16-18H2,1H3,(H,29,32)(H,33,34);1-2H3/t21-;/m1./s1.
What are the key properties of 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane?
2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane has a molecular weight of 518.61 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane is sourced from PubChem (CID 161307667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).