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

C34H45F3N8O4 — CID 146217580

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

(2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid (PubChem CID 146217580) has the molecular formula C34H45F3N8O4 and a molecular weight of 686.78 g/mol. Its IUPAC name is (2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid
• PubChem CID: 146217580
• Molecular Formula: C34H45F3N8O4
• Molecular Weight: 686.78 g/mol
• Exact Mass: 686.35
• IUPAC Name: (2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCCC[C@H](N)C(=O)O)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C34H45F3N8O4/c35-34(36,37)33-42-28(44-19-14-23(15-20-44)5-3-8-30(46)40-16-2-1-6-26(39)32(48)49)21-29(43-33)45-18-4-7-27(45)31(47)41-17-13-24-9-11-25(22-38)12-10-24/h9-12,21,23,26-27H,1-8,13-20,39H2,(H,40,46)(H,41,47)(H,48,49)/t26-,27-/m0/s1
• InChIKey: RRCXINYZYCJSAD-SVBPBHIXSA-N
• XLogP: 3.78
• TPSA: 177.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid (CID 146217580) is (2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCCC[C@H](N)C(=O)O)CC3)nc(C(F)(F)F)n2)cc1.

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

The InChIKey is RRCXINYZYCJSAD-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H45F3N8O4/c35-34(36,37)33-42-28(44-19-14-23(15-20-44)5-3-8-30(46)40-16-2-1-6-26(39)32(48)49)21-29(43-33)45-18-4-7-27(45)31(47)41-17-13-24-9-11-25(22-38)12-10-24/h9-12,21,23,26-27H,1-8,13-20,39H2,(H,40,46)(H,41,47)(H,48,49)/t26-,27-/m0/s1.

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

(2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid has a molecular weight of 686.78 g/mol, XLogP of 3.78, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid is sourced from PubChem (CID 146217580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).