3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid

C29H38N2O4 — CID 176760757

IUPAC3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
SMILESO=C(O)C(Cc1cccc(CCCc2cccc(CC(C(=O)O)C3CCNC3)c2)c1)C1CCNC1
InChIInChI=1S/C29H38N2O4/c32-28(33)26(24-10-12-30-18-24)16-22-8-2-6-20(14-22)4-1-5-21-7-3-9-23(15-21)17-27(29(34)35)25-11-13-31-19-25/h2-3,6-9,14-15,24-27,30-31H,1,4-5,10-13,16-19H2,(H,32,33)(H,34,35)
InChIKeySKQMPMSCSVNLJH-UHFFFAOYSA-N
MW478.63 g/mol
LogP3.57
Rot. Bonds12

About 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid

3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid (PubChem CID 176760757) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
PubChem CID176760757
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
SMILESO=C(O)C(Cc1cccc(CCCc2cccc(CC(C(=O)O)C3CCNC3)c2)c1)C1CCNC1
InChIInChI=1S/C29H38N2O4/c32-28(33)26(24-10-12-30-18-24)16-22-8-2-6-20(14-22)4-1-5-21-7-3-9-23(15-21)17-27(29(34)35)25-11-13-31-19-25/h2-3,6-9,14-15,24-27,30-31H,1,4-5,10-13,16-19H2,(H,32,33)(H,34,35)
InChIKeySKQMPMSCSVNLJH-UHFFFAOYSA-N
XLogP3.57
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774910
(2S)-3-[3-(2-cyclopropylethylamino)phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176760763
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 157022626
(2S)-3-[3-[[[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 178043279
(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]acetyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774872
(2S)-3-[3-[[[3-[(2R)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride
CID 178043469
(2S)-2-[(3R)-pyrrolidin-3-yl]-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
CID 170085675
(2S)-3-[3-[2-[[2-[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]furan-2-yl]acetyl]-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl]amino]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774919

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid?
The IUPAC name of 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid (CID 176760757) is 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid.
What is the SMILES notation for 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid?
The canonical SMILES for 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid is O=C(O)C(Cc1cccc(CCCc2cccc(CC(C(=O)O)C3CCNC3)c2)c1)C1CCNC1.
What is the InChIKey of 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid?
The InChIKey is SKQMPMSCSVNLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c32-28(33)26(24-10-12-30-18-24)16-22-8-2-6-20(14-22)4-1-5-21-7-3-9-23(15-21)17-27(29(34)35)25-11-13-31-19-25/h2-3,6-9,14-15,24-27,30-31H,1,4-5,10-13,16-19H2,(H,32,33)(H,34,35).
What are the key properties of 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid?
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid has a molecular weight of 478.63 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid is sourced from PubChem (CID 176760757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).