3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid

C32H37F3N8O5 — CID 146233702

About 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid

3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid (PubChem CID 146233702) has the molecular formula C32H37F3N8O5 and a molecular weight of 670.69 g/mol. Its IUPAC name is 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid
• PubChem CID: 146233702
• Molecular Formula: C32H37F3N8O5
• Molecular Weight: 670.69 g/mol
• Exact Mass: 670.28
• IUPAC Name: 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCNC4=C(NCCC(=O)O)C(=O)C4O)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C32H37F3N8O5/c33-32(34,35)31-40-23(17-24(41-31)43-16-10-22(43)30(48)39-12-6-19-1-3-21(18-36)4-2-19)42-14-8-20(9-15-42)5-11-37-26-27(29(47)28(26)46)38-13-7-25(44)45/h1-4,17,20,22,28,37-38,46H,5-16H2,(H,39,48)(H,44,45)/t22-,28?/m0/s1
• InChIKey: KQDMOZCJJMRORQ-XYXHBKGXSA-N
• XLogP: 1.72
• TPSA: 183.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid (CID 146233702) is 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCNC4=C(NCCC(=O)O)C(=O)C4O)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid?

The InChIKey is KQDMOZCJJMRORQ-XYXHBKGXSA-N. The full InChI is InChI=1S/C32H37F3N8O5/c33-32(34,35)31-40-23(17-24(41-31)43-16-10-22(43)30(48)39-12-6-19-1-3-21(18-36)4-2-19)42-14-8-20(9-15-42)5-11-37-26-27(29(47)28(26)46)38-13-7-25(44)45/h1-4,17,20,22,28,37-38,46H,5-16H2,(H,39,48)(H,44,45)/t22-,28?/m0/s1.

What are the key properties of 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid?

3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid has a molecular weight of 670.69 g/mol, XLogP of 1.72, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid is sourced from PubChem (CID 146233702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).