ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate

C21H25BrF3N3O4 — CID 160813841

About ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate

ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate (PubChem CID 160813841) has the molecular formula C21H25BrF3N3O4 and a molecular weight of 520.35 g/mol. Its IUPAC name is ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate.

Molecular Properties

• Compound Name: ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate
• PubChem CID: 160813841
• Molecular Formula: C21H25BrF3N3O4
• Molecular Weight: 520.35 g/mol
• Exact Mass: 519.10
• IUPAC Name: ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate
• SMILES: [H]/N=C(\N)CCCC[C@H](NC(=O)C1=Cc2cc(Br)cc(C)c2O[C@@H]1C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C21H25BrF3N3O4/c1-3-31-20(30)15(6-4-5-7-16(26)27)28-19(29)14-10-12-9-13(22)8-11(2)17(12)32-18(14)21(23,24)25/h8-10,15,18H,3-7H2,1-2H3,(H3,26,27)(H,28,29)/t15-,18-/m0/s1
• InChIKey: SEQLIJJEPCNXRK-YJBOKZPZSA-N
• XLogP: 4.01
• TPSA: 114.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.35
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate?

The IUPAC name of ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate (CID 160813841) is ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate.

What is the SMILES notation for ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate?

The canonical SMILES for ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate is [H]/N=C(\N)CCCC[C@H](NC(=O)C1=Cc2cc(Br)cc(C)c2O[C@@H]1C(F)(F)F)C(=O)OCC.

What is the InChIKey of ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate?

The InChIKey is SEQLIJJEPCNXRK-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H25BrF3N3O4/c1-3-31-20(30)15(6-4-5-7-16(26)27)28-19(29)14-10-12-9-13(22)8-11(2)17(12)32-18(14)21(23,24)25/h8-10,15,18H,3-7H2,1-2H3,(H3,26,27)(H,28,29)/t15-,18-/m0/s1.

What are the key properties of ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate?

ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate has a molecular weight of 520.35 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-7-amino-2-[[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-7-iminoheptanoate is sourced from PubChem (CID 160813841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).