ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate

C29H30N4O5 — CID 91445760

About ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate

ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate (PubChem CID 91445760) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
• PubChem CID: 91445760
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(Oc2nccc3ccncc23)cc1)Nc1c(N2[C@@H](C)CC[C@@H]2C)c(=O)c1=O
• InChI: InChI=1S/C29H30N4O5/c1-4-37-29(36)23(32-24-25(27(35)26(24)34)33-17(2)5-6-18(33)3)15-19-7-9-21(10-8-19)38-28-22-16-30-13-11-20(22)12-14-31-28/h7-14,16-18,23,32H,4-6,15H2,1-3H3/t17-,18-,23-/m0/s1
• InChIKey: KWLIJKNGLMXZIF-BSRJHKFKSA-N
• XLogP: 3.98
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate (CID 91445760) is ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(Oc2nccc3ccncc23)cc1)Nc1c(N2[C@@H](C)CC[C@@H]2C)c(=O)c1=O.

What is the InChIKey of ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate?

The InChIKey is KWLIJKNGLMXZIF-BSRJHKFKSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-4-37-29(36)23(32-24-25(27(35)26(24)34)33-17(2)5-6-18(33)3)15-19-7-9-21(10-8-19)38-28-22-16-30-13-11-20(22)12-14-31-28/h7-14,16-18,23,32H,4-6,15H2,1-3H3/t17-,18-,23-/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate?

ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate has a molecular weight of 514.58 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate is sourced from PubChem (CID 91445760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).