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

C22H27N5O4 — CID 10180755

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

(3S)-3-(6-oxo-1H-pyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 10180755) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3S)-3-(6-oxo-1H-pyridin-3-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-(6-oxo-1H-pyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• PubChem CID: 10180755
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: (3S)-3-(6-oxo-1H-pyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• SMILES: O=C(O)C[C@@H](c1ccc(=O)[nH]c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
• InChI: InChI=1S/C22H27N5O4/c28-19-8-6-16(14-24-19)18(13-20(29)30)27-12-11-26(22(27)31)10-2-4-17-7-5-15-3-1-9-23-21(15)25-17/h5-8,14,18H,1-4,9-13H2,(H,23,25)(H,24,28)(H,29,30)/t18-/m0/s1
• InChIKey: RCBFABQFMUPLIQ-SFHVURJKSA-N
• XLogP: 2.01
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-oxo-1H-pyridin-3-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-(6-oxo-1H-pyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 10180755) is (3S)-3-(6-oxo-1H-pyridin-3-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-(6-oxo-1H-pyridin-3-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-(6-oxo-1H-pyridin-3-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](c1ccc(=O)[nH]c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.

What is the InChIKey of (3S)-3-(6-oxo-1H-pyridin-3-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 RCBFABQFMUPLIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5O4/c28-19-8-6-16(14-24-19)18(13-20(29)30)27-12-11-26(22(27)31)10-2-4-17-7-5-15-3-1-9-23-21(15)25-17/h5-8,14,18H,1-4,9-13H2,(H,23,25)(H,24,28)(H,29,30)/t18-/m0/s1.

What are the key properties of (3S)-3-(6-oxo-1H-pyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

(3S)-3-(6-oxo-1H-pyridin-3-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 425.49 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(6-oxo-1H-pyridin-3-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 10180755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).