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

C25H30N4O4 — CID 10182400

IUPAC(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C25H30N4O4/c30-23(31)16-21(19-6-5-17-9-14-33-22(17)15-19)29-13-12-28(25(29)32)11-2-4-20-8-7-18-3-1-10-26-24(18)27-20/h5-8,15,21H,1-4,9-14,16H2,(H,26,27)(H,30,31)/t21-/m0/s1
InChIKeyWURWJPCCHUZQHY-NRFANRHFSA-N
MW450.54 g/mol
LogP3.26
Rot. Bonds8

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

(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 10182400) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID10182400
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C25H30N4O4/c30-23(31)16-21(19-6-5-17-9-14-33-22(17)15-19)29-13-12-28(25(29)32)11-2-4-20-8-7-18-3-1-10-26-24(18)27-20/h5-8,15,21H,1-4,9-14,16H2,(H,26,27)(H,30,31)/t21-/m0/s1
InChIKeyWURWJPCCHUZQHY-NRFANRHFSA-N
XLogP3.26
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 10182400) is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.
What is the InChIKey of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is WURWJPCCHUZQHY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O4/c30-23(31)16-21(19-6-5-17-9-14-33-22(17)15-19)29-13-12-28(25(29)32)11-2-4-20-8-7-18-3-1-10-26-24(18)27-20/h5-8,15,21H,1-4,9-14,16H2,(H,26,27)(H,30,31)/t21-/m0/s1.
What are the key properties of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 450.54 g/mol, XLogP of 3.26, 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-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 10182400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).