Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate

C₂₈H₂₇N₅O₅ — CID 54502479

About Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate

Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate (PubChem CID 54502479) has the molecular formula C₂₈H₂₇N₅O₅ and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate.

Molecular Properties

• Compound Name: Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate
• PubChem CID: 54502479
• Molecular Formula: C₂₈H₂₇N₅O₅
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(NC(=O)c2cccnc2)cc1)Nc1c(N(C)CCc2ccncc2)c(=O)c1=O
• InChI: InChI=1S/C28H27N5O5/c1-33(15-11-18-9-13-29-14-10-18)24-23(25(34)26(24)35)32-22(28(37)38-2)16-19-5-7-21(8-6-19)31-27(36)20-4-3-12-30-17-20/h3-10,12-14,17,22,32H,11,15-16H2,1-2H3,(H,31,36)/t22-/m0/s1
• InChIKey: YDKKELTTYLAAJS-QFIPXVFZSA-N
• XLogP: 2.20
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
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 Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate?

The IUPAC name of Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate (CID 54502479) is methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate.

What is the SMILES notation for Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate?

The canonical SMILES for Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2cccnc2)cc1)Nc1c(N(C)CCc2ccncc2)c(=O)c1=O.

What is the InChIKey of Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate?

The InChIKey is YDKKELTTYLAAJS-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-33(15-11-18-9-13-29-14-10-18)24-23(25(34)26(24)35)32-22(28(37)38-2)16-19-5-7-21(8-6-19)31-27(36)20-4-3-12-30-17-20/h3-10,12-14,17,22,32H,11,15-16H2,1-2H3,(H,31,36)/t22-/m0/s1.

What are the key properties of Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate?

Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate has a molecular weight of 513.55 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate is sourced from PubChem (CID 54502479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54502479 — identifiers, structure, computed properties (public domain)

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