(2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid

C28H28N4O5 — CID 20575800

About (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid

(2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid (PubChem CID 20575800) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
• PubChem CID: 20575800
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
• SMILES: Cc1cc2ccncc2c(Oc2ccc(C[C@H](Nc3c(N4[C@H](C)CC[C@@H]4C)c(=O)c3=O)C(=O)O)cc2)n1
• InChI: InChI=1S/C28H28N4O5/c1-15-12-19-10-11-29-14-21(19)27(30-15)37-20-8-6-18(7-9-20)13-22(28(35)36)31-23-24(26(34)25(23)33)32-16(2)4-5-17(32)3/h6-12,14,16-17,22,31H,4-5,13H2,1-3H3,(H,35,36)/t16-,17+,22-/m0/s1
• InChIKey: BTGVXYKTEDZJGN-JKSBSHDWSA-N
• XLogP: 3.81
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.81
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-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid (CID 20575800) is (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid is Cc1cc2ccncc2c(Oc2ccc(C[C@H](Nc3c(N4[C@H](C)CC[C@@H]4C)c(=O)c3=O)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?

The InChIKey is BTGVXYKTEDZJGN-JKSBSHDWSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-15-12-19-10-11-29-14-21(19)27(30-15)37-20-8-6-18(7-9-20)13-22(28(35)36)31-23-24(26(34)25(23)33)32-16(2)4-5-17(32)3/h6-12,14,16-17,22,31H,4-5,13H2,1-3H3,(H,35,36)/t16-,17+,22-/m0/s1.

What are the key properties of (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?

(2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid has a molecular weight of 500.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 20575800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).