ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate

C22H21BrCl2N4O4 — CID 87582441

About ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate

ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate (PubChem CID 87582441) has the molecular formula C22H21BrCl2N4O4 and a molecular weight of 556.24 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate
• PubChem CID: 87582441
• Molecular Formula: C22H21BrCl2N4O4
• Molecular Weight: 556.24 g/mol
• Exact Mass: 554.01
• IUPAC Name: ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cn1)NC1=C(Br)C(=O)C1(C)C
• InChI: InChI=1S/C22H21BrCl2N4O4/c1-4-33-21(32)15(29-18-17(23)19(30)22(18,2)3)7-11-5-6-12(8-27-11)28-20(31)16-13(24)9-26-10-14(16)25/h5-6,8-10,15,29H,4,7H2,1-3H3,(H,28,31)/t15-/m0/s1
• InChIKey: DZDYQUUSTMPZNT-HNNXBMFYSA-N
• XLogP: 4.31
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.24
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate?

The IUPAC name of ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate (CID 87582441) is ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cn1)NC1=C(Br)C(=O)C1(C)C.

What is the InChIKey of ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate?

The InChIKey is DZDYQUUSTMPZNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21BrCl2N4O4/c1-4-33-21(32)15(29-18-17(23)19(30)22(18,2)3)7-11-5-6-12(8-27-11)28-20(31)16-13(24)9-26-10-14(16)25/h5-6,8-10,15,29H,4,7H2,1-3H3,(H,28,31)/t15-/m0/s1.

What are the key properties of ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate?

ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate has a molecular weight of 556.24 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate is sourced from PubChem (CID 87582441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).