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

C23H27N5O5 — CID 10906526

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NC(=O)CC4)C2=O)cn1
InChIInChI=1S/C23H27N5O5/c1-33-20-9-6-16(14-24-20)18(13-21(30)31)28-12-11-27(23(28)32)10-2-3-17-7-4-15-5-8-19(29)26-22(15)25-17/h4,6-7,9,14,18H,2-3,5,8,10-13H2,1H3,(H,30,31)(H,25,26,29)/t18-/m0/s1
InChIKeyHKJVTJLXBTWJFY-SFHVURJKSA-N
MW453.50 g/mol
LogP2.26
Rot. Bonds9

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

(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 10906526) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID10906526
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NC(=O)CC4)C2=O)cn1
InChIInChI=1S/C23H27N5O5/c1-33-20-9-6-16(14-24-20)18(13-21(30)31)28-12-11-27(23(28)32)10-2-3-17-7-4-15-5-8-19(29)26-22(15)25-17/h4,6-7,9,14,18H,2-3,5,8,10-13H2,1H3,(H,30,31)(H,25,26,29)/t18-/m0/s1
InChIKeyHKJVTJLXBTWJFY-SFHVURJKSA-N
XLogP2.26
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 10906526) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NC(=O)CC4)C2=O)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is HKJVTJLXBTWJFY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-33-20-9-6-16(14-24-20)18(13-21(30)31)28-12-11-27(23(28)32)10-2-3-17-7-4-15-5-8-19(29)26-22(15)25-17/h4,6-7,9,14,18H,2-3,5,8,10-13H2,1H3,(H,30,31)(H,25,26,29)/t18-/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 10906526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).