methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate

C25H35F4N3O6 — CID 69137266

About methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate

methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate (PubChem CID 69137266) has the molecular formula C25H35F4N3O6 and a molecular weight of 549.56 g/mol. Its IUPAC name is methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate
• PubChem CID: 69137266
• Molecular Formula: C25H35F4N3O6
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.25
• IUPAC Name: methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate
• SMILES: COC(=O)CCC(CNC(=O)C(C)(C)F)NC(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35F4N3O6/c1-24(2,3)38-23(36)32-16(9-14-10-18(27)19(28)12-17(14)26)11-20(33)31-15(7-8-21(34)37-6)13-30-22(35)25(4,5)29/h10,12,15-16H,7-9,11,13H2,1-6H3,(H,30,35)(H,31,33)(H,32,36)
• InChIKey: BTRZZEZSGOTFTF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate?

The IUPAC name of methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate (CID 69137266) is methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate.

What is the SMILES notation for methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate?

The canonical SMILES for methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate is COC(=O)CCC(CNC(=O)C(C)(C)F)NC(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate?

The InChIKey is BTRZZEZSGOTFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F4N3O6/c1-24(2,3)38-23(36)32-16(9-14-10-18(27)19(28)12-17(14)26)11-20(33)31-15(7-8-21(34)37-6)13-30-22(35)25(4,5)29/h10,12,15-16H,7-9,11,13H2,1-6H3,(H,30,35)(H,31,33)(H,32,36).

What are the key properties of methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate?

methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate has a molecular weight of 549.56 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate is sourced from PubChem (CID 69137266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).