methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate

C31H39F2N7O6 — CID 142753288

About methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate

methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate (PubChem CID 142753288) has the molecular formula C31H39F2N7O6 and a molecular weight of 643.69 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate
• PubChem CID: 142753288
• Molecular Formula: C31H39F2N7O6
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.29
• IUPAC Name: methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate
• SMILES: COC(=O)[C@H](CCC(N)=O)NC(=O)c1c(F)cc(OCCCC2CCN(c3ncc(-c4noc(CC(C)C)n4)cn3)CC2)cc1F
• InChI: InChI=1S/C31H39F2N7O6/c1-18(2)13-26-38-28(39-46-26)20-16-35-31(36-17-20)40-10-8-19(9-11-40)5-4-12-45-21-14-22(32)27(23(33)15-21)29(42)37-24(30(43)44-3)6-7-25(34)41/h14-19,24H,4-13H2,1-3H3,(H2,34,41)(H,37,42)/t24-/m0/s1
• InChIKey: USCQTMCPKLENLK-DEOSSOPVSA-N
• XLogP: 3.62
• TPSA: 175.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate (CID 142753288) is methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate is COC(=O)[C@H](CCC(N)=O)NC(=O)c1c(F)cc(OCCCC2CCN(c3ncc(-c4noc(CC(C)C)n4)cn3)CC2)cc1F.

What is the InChIKey of methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate?

The InChIKey is USCQTMCPKLENLK-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39F2N7O6/c1-18(2)13-26-38-28(39-46-26)20-16-35-31(36-17-20)40-10-8-19(9-11-40)5-4-12-45-21-14-22(32)27(23(33)15-21)29(42)37-24(30(43)44-3)6-7-25(34)41/h14-19,24H,4-13H2,1-3H3,(H2,34,41)(H,37,42)/t24-/m0/s1.

What are the key properties of methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate?

methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate has a molecular weight of 643.69 g/mol, XLogP of 3.62, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-amino-2-[[2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 142753288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).