(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid

C28H30N4O5 — CID 23562827

About (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid

(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid (PubChem CID 23562827) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid
• PubChem CID: 23562827
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid
• SMILES: CCCN(CCC)c1c(N[C@@](C)(Cc2ccc(Oc3nccc4cnccc34)cc2)C(=O)O)c(=O)c1=O
• InChI: InChI=1S/C28H30N4O5/c1-4-14-32(15-5-2)23-22(24(33)25(23)34)31-28(3,27(35)36)16-18-6-8-20(9-7-18)37-26-21-11-12-29-17-19(21)10-13-30-26/h6-13,17,31H,4-5,14-16H2,1-3H3,(H,35,36)/t28-/m0/s1
• InChIKey: IKMKQEOQRTZLAC-NDEPHWFRSA-N
• XLogP: 4.14
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid (CID 23562827) is (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid is CCCN(CCC)c1c(N[C@@](C)(Cc2ccc(Oc3nccc4cnccc34)cc2)C(=O)O)c(=O)c1=O.

What is the InChIKey of (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid?

The InChIKey is IKMKQEOQRTZLAC-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-4-14-32(15-5-2)23-22(24(33)25(23)34)31-28(3,27(35)36)16-18-6-8-20(9-7-18)37-26-21-11-12-29-17-19(21)10-13-30-26/h6-13,17,31H,4-5,14-16H2,1-3H3,(H,35,36)/t28-/m0/s1.

What are the key properties of (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid?

(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid has a molecular weight of 502.57 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 23562827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).