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

C35H47F3N8O4 — CID 146217647

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

methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate (PubChem CID 146217647) has the molecular formula C35H47F3N8O4 and a molecular weight of 700.81 g/mol. Its IUPAC name is methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate.

Molecular Properties

• Compound Name: methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate
• PubChem CID: 146217647
• Molecular Formula: C35H47F3N8O4
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.37
• IUPAC Name: methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate
• SMILES: COC(=O)C(N)CCCCNC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C35H47F3N8O4/c1-50-33(49)27(40)7-2-3-17-41-31(47)9-4-6-24-15-20-45(21-16-24)29-22-30(44-34(43-29)35(36,37)38)46-19-5-8-28(46)32(48)42-18-14-25-10-12-26(23-39)13-11-25/h10-13,22,24,27-28H,2-9,14-21,40H2,1H3,(H,41,47)(H,42,48)/t27?,28-/m0/s1
• InChIKey: DAPPIVHZOFCPFB-CPRJBALCSA-N
• XLogP: 3.87
• TPSA: 166.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
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-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate?

The IUPAC name of methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate (CID 146217647) is methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate.

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

The canonical SMILES for methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate is COC(=O)C(N)CCCCNC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.

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

The InChIKey is DAPPIVHZOFCPFB-CPRJBALCSA-N. The full InChI is InChI=1S/C35H47F3N8O4/c1-50-33(49)27(40)7-2-3-17-41-31(47)9-4-6-24-15-20-45(21-16-24)29-22-30(44-34(43-29)35(36,37)38)46-19-5-8-28(46)32(48)42-18-14-25-10-12-26(23-39)13-11-25/h10-13,22,24,27-28H,2-9,14-21,40H2,1H3,(H,41,47)(H,42,48)/t27?,28-/m0/s1.

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

methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate has a molecular weight of 700.81 g/mol, XLogP of 3.87, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate is sourced from PubChem (CID 146217647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).