(2S)-2-(3-fluoro-4-phenylphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C29H31FN4O3 — CID 54384741

IUPAC(2S)-2-(3-fluoro-4-phenylphenyl)-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@H](CN1CCN(CCCc2ccc3c(n2)NCCC3)C1=O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C29H31FN4O3/c30-26-18-22(11-13-24(26)20-6-2-1-3-7-20)25(28(35)36)19-34-17-16-33(29(34)37)15-5-9-23-12-10-21-8-4-14-31-27(21)32-23/h1-3,6-7,10-13,18,25H,4-5,8-9,14-17,19H2,(H,31,32)(H,35,36)/t25-/m1/s1
InChIKeyVCKQRAMAYQULNE-RUZDIDTESA-N
MW502.59 g/mol
LogP4.78
Rot. Bonds9

About (2S)-2-(3-fluoro-4-phenylphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(2S)-2-(3-fluoro-4-phenylphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 54384741) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-4-phenylphenyl)-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(2S)-2-(3-fluoro-4-phenylphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID54384741
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name(2S)-2-(3-fluoro-4-phenylphenyl)-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@H](CN1CCN(CCCc2ccc3c(n2)NCCC3)C1=O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C29H31FN4O3/c30-26-18-22(11-13-24(26)20-6-2-1-3-7-20)25(28(35)36)19-34-17-16-33(29(34)37)15-5-9-23-12-10-21-8-4-14-31-27(21)32-23/h1-3,6-7,10-13,18,25H,4-5,8-9,14-17,19H2,(H,31,32)(H,35,36)/t25-/m1/s1
InChIKeyVCKQRAMAYQULNE-RUZDIDTESA-N
XLogP4.78
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoro-4-phenylphenyl)-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 (2S)-2-(3-fluoro-4-phenylphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 54384741) is (2S)-2-(3-fluoro-4-phenylphenyl)-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 (2S)-2-(3-fluoro-4-phenylphenyl)-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 (2S)-2-(3-fluoro-4-phenylphenyl)-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@H](CN1CCN(CCCc2ccc3c(n2)NCCC3)C1=O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (2S)-2-(3-fluoro-4-phenylphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is VCKQRAMAYQULNE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31FN4O3/c30-26-18-22(11-13-24(26)20-6-2-1-3-7-20)25(28(35)36)19-34-17-16-33(29(34)37)15-5-9-23-12-10-21-8-4-14-31-27(21)32-23/h1-3,6-7,10-13,18,25H,4-5,8-9,14-17,19H2,(H,31,32)(H,35,36)/t25-/m1/s1.
What are the key properties of (2S)-2-(3-fluoro-4-phenylphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(2S)-2-(3-fluoro-4-phenylphenyl)-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 502.59 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoro-4-phenylphenyl)-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 54384741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).