(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid

C26H31N3O4 — CID 10343706

IUPAC(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C26H31N3O4/c30-24(31)16-22(20-7-6-17-11-14-33-23(17)15-20)29-13-10-19(26(29)32)3-1-5-21-9-8-18-4-2-12-27-25(18)28-21/h6-9,15,19,22H,1-5,10-14,16H2,(H,27,28)(H,30,31)/t19-,22+/m1/s1
InChIKeyYWGKJZDMSJRNNY-KNQAVFIVSA-N
MW449.55 g/mol
LogP3.76
Rot. Bonds8

About (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid

(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 10343706) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
PubChem CID10343706
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C26H31N3O4/c30-24(31)16-22(20-7-6-17-11-14-33-23(17)15-20)29-13-10-19(26(29)32)3-1-5-21-9-8-18-4-2-12-27-25(18)28-21/h6-9,15,19,22H,1-5,10-14,16H2,(H,27,28)(H,30,31)/t19-,22+/m1/s1
InChIKeyYWGKJZDMSJRNNY-KNQAVFIVSA-N
XLogP3.76
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid (CID 10343706) is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid is O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O.
What is the InChIKey of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is YWGKJZDMSJRNNY-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-24(31)16-22(20-7-6-17-11-14-33-23(17)15-20)29-13-10-19(26(29)32)3-1-5-21-9-8-18-4-2-12-27-25(18)28-21/h6-9,15,19,22H,1-5,10-14,16H2,(H,27,28)(H,30,31)/t19-,22+/m1/s1.
What are the key properties of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid?
(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 449.55 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 10343706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).