methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate

C33H44F3N9O4 — CID 146217595

About methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate

methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate (PubChem CID 146217595) has the molecular formula C33H44F3N9O4 and a molecular weight of 687.77 g/mol. Its IUPAC name is methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate.

Molecular Properties

• Compound Name: methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate
• PubChem CID: 146217595
• Molecular Formula: C33H44F3N9O4
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.35
• IUPAC Name: methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate
• SMILES: COC(=O)C(N)CCCCNC(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C33H44F3N9O4/c1-49-30(47)25(38)4-2-3-14-40-32(48)41-16-10-23-11-17-44(18-12-23)27-20-28(43-31(42-27)33(34,35)36)45-19-13-26(45)29(46)39-15-9-22-5-7-24(21-37)8-6-22/h5-8,20,23,25-26H,2-4,9-19,38H2,1H3,(H,39,46)(H2,40,41,48)/t25?,26-/m0/s1
• InChIKey: LYHLZDKMVLWFKL-AMVUTOCUSA-N
• XLogP: 2.88
• TPSA: 178.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate?

The IUPAC name of methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate (CID 146217595) is methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate.

What is the SMILES notation for methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate?

The canonical SMILES for methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate is COC(=O)C(N)CCCCNC(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.

What is the InChIKey of methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate?

The InChIKey is LYHLZDKMVLWFKL-AMVUTOCUSA-N. The full InChI is InChI=1S/C33H44F3N9O4/c1-49-30(47)25(38)4-2-3-14-40-32(48)41-16-10-23-11-17-44(18-12-23)27-20-28(43-31(42-27)33(34,35)36)45-19-13-26(45)29(46)39-15-9-22-5-7-24(21-37)8-6-22/h5-8,20,23,25-26H,2-4,9-19,38H2,1H3,(H,39,46)(H2,40,41,48)/t25?,26-/m0/s1.

What are the key properties of methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate?

methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate has a molecular weight of 687.77 g/mol, XLogP of 2.88, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate is sourced from PubChem (CID 146217595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).