ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate

C22H21Cl3N4O4 — CID 91290307

About ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate

ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate (PubChem CID 91290307) has the molecular formula C22H21Cl3N4O4 and a molecular weight of 511.79 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate
• PubChem CID: 91290307
• Molecular Formula: C22H21Cl3N4O4
• Molecular Weight: 511.79 g/mol
• Exact Mass: 510.06
• IUPAC Name: ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cn1)/N=C1\C(Cl)C(=O)C1(C)C
• InChI: InChI=1S/C22H21Cl3N4O4/c1-4-33-21(32)15(29-18-17(25)19(30)22(18,2)3)7-11-5-6-12(8-27-11)28-20(31)16-13(23)9-26-10-14(16)24/h5-6,8-10,15,17H,4,7H2,1-3H3,(H,28,31)/b29-18+/t15-,17?/m0/s1
• InChIKey: QKUJQRHIPWHCHF-JNNMYRBGSA-N
• XLogP: 4.17
• TPSA: 110.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.79
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate (CID 91290307) is ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cn1)/N=C1\C(Cl)C(=O)C1(C)C.

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

The InChIKey is QKUJQRHIPWHCHF-JNNMYRBGSA-N. The full InChI is InChI=1S/C22H21Cl3N4O4/c1-4-33-21(32)15(29-18-17(25)19(30)22(18,2)3)7-11-5-6-12(8-27-11)28-20(31)16-13(23)9-26-10-14(16)24/h5-6,8-10,15,17H,4,7H2,1-3H3,(H,28,31)/b29-18+/t15-,17?/m0/s1.

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

ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate has a molecular weight of 511.79 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(4-chloro-2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate is sourced from PubChem (CID 91290307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).