(2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C40H44FN3O7 — CID 176775033

IUPAC(2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESCOc1cc(F)cc(CN(Cc2coc3ccc(C[C@H](C(=O)O)[C@H]4CCNC4)cc23)Cc2coc3ccc(C[C@H](C(=O)O)[C@H]4CCNC4)cc23)c1
InChIInChI=1S/C40H44FN3O7/c1-49-32-11-26(10-31(41)16-32)19-44(20-29-22-50-37-4-2-24(12-33(29)37)14-35(39(45)46)27-6-8-42-17-27)21-30-23-51-38-5-3-25(13-34(30)38)15-36(40(47)48)28-7-9-43-18-28/h2-5,10-13,16,22-23,27-28,35-36,42-43H,6-9,14-15,17-21H2,1H3,(H,45,46)(H,47,48)/t27-,28-,35-,36-/m0/s1
InChIKeyIQAUYMWPATZRRY-HAGNYLGPSA-N
MW697.80 g/mol
LogP6.23
Rot. Bonds15

About (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 176775033) has the molecular formula C40H44FN3O7 and a molecular weight of 697.80 g/mol. Its IUPAC name is (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID176775033
Molecular FormulaC40H44FN3O7
Molecular Weight697.80 g/mol
Exact Mass697.32
IUPAC Name(2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESCOc1cc(F)cc(CN(Cc2coc3ccc(C[C@H](C(=O)O)[C@H]4CCNC4)cc23)Cc2coc3ccc(C[C@H](C(=O)O)[C@H]4CCNC4)cc23)c1
InChIInChI=1S/C40H44FN3O7/c1-49-32-11-26(10-31(41)16-32)19-44(20-29-22-50-37-4-2-24(12-33(29)37)14-35(39(45)46)27-6-8-42-17-27)21-30-23-51-38-5-3-25(13-34(30)38)15-36(40(47)48)28-7-9-43-18-28/h2-5,10-13,16,22-23,27-28,35-36,42-43H,6-9,14-15,17-21H2,1H3,(H,45,46)(H,47,48)/t27-,28-,35-,36-/m0/s1
InChIKeyIQAUYMWPATZRRY-HAGNYLGPSA-N
XLogP6.23
TPSA137.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 176775033) is (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is COc1cc(F)cc(CN(Cc2coc3ccc(C[C@H](C(=O)O)[C@H]4CCNC4)cc23)Cc2coc3ccc(C[C@H](C(=O)O)[C@H]4CCNC4)cc23)c1.
What is the InChIKey of (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is IQAUYMWPATZRRY-HAGNYLGPSA-N. The full InChI is InChI=1S/C40H44FN3O7/c1-49-32-11-26(10-31(41)16-32)19-44(20-29-22-50-37-4-2-24(12-33(29)37)14-35(39(45)46)27-6-8-42-17-27)21-30-23-51-38-5-3-25(13-34(30)38)15-36(40(47)48)28-7-9-43-18-28/h2-5,10-13,16,22-23,27-28,35-36,42-43H,6-9,14-15,17-21H2,1H3,(H,45,46)(H,47,48)/t27-,28-,35-,36-/m0/s1.
What are the key properties of (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
(2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 697.80 g/mol, XLogP of 6.23, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-1-benzofuran-3-yl]methyl-[(3-fluoro-5-methoxyphenyl)methyl]amino]methyl]-1-benzofuran-5-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 176775033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).