cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

C28H26F2N6O5 — CID 122525351

About cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (PubChem CID 122525351) has the molecular formula C28H26F2N6O5 and a molecular weight of 564.55 g/mol. Its IUPAC name is cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

• Compound Name: cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• PubChem CID: 122525351
• Molecular Formula: C28H26F2N6O5
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.19
• IUPAC Name: cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• SMILES: Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(N)cc3F)C(=O)OCC3CCC3)cn2)c(=O)c2ccncc21
• InChI: InChI=1S/C28H26F2N6O5/c1-35-23-13-32-8-7-17(23)26(38)36(28(35)40)24-6-5-16(12-33-24)9-22(27(39)41-14-15-3-2-4-15)34-25(37)18-10-20(30)21(31)11-19(18)29/h5-8,10-13,15,22H,2-4,9,14,31H2,1H3,(H,34,37)/t22-/m0/s1
• InChIKey: JVHURCFSLUEJMH-QFIPXVFZSA-N
• XLogP: 2.02
• TPSA: 151.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The IUPAC name of cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 122525351) is cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

What is the SMILES notation for cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The canonical SMILES for cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(N)cc3F)C(=O)OCC3CCC3)cn2)c(=O)c2ccncc21.

What is the InChIKey of cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The InChIKey is JVHURCFSLUEJMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26F2N6O5/c1-35-23-13-32-8-7-17(23)26(38)36(28(35)40)24-6-5-16(12-33-24)9-22(27(39)41-14-15-3-2-4-15)34-25(37)18-10-20(30)21(31)11-19(18)29/h5-8,10-13,15,22H,2-4,9,14,31H2,1H3,(H,34,37)/t22-/m0/s1.

What are the key properties of cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 564.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylmethyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 122525351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).