ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate

C30H33F2N7O6 — CID 135845324

About ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate

ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate (PubChem CID 135845324) has the molecular formula C30H33F2N7O6 and a molecular weight of 625.63 g/mol. Its IUPAC name is ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate
• PubChem CID: 135845324
• Molecular Formula: C30H33F2N7O6
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.25
• IUPAC Name: ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(C)C(CCC(N)=O)C(=O)OCC)c2F)c1
• InChI: InChI=1S/C30H33F2N7O6/c1-4-43-30(42)19(9-11-22(33)41)39(3)25-23(31)28(44-18-7-5-6-17(14-18)27-36-12-13-38(27)2)37-29(24(25)32)45-21-15-16(26(34)35)8-10-20(21)40/h5-8,10,14-15,19,40H,4,9,11-13H2,1-3H3,(H2,33,41)(H3,34,35)
• InChIKey: STXCXKMIQQCPRE-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 189.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate?

The IUPAC name of ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate (CID 135845324) is ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate.

What is the SMILES notation for ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate?

The canonical SMILES for ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(C)C(CCC(N)=O)C(=O)OCC)c2F)c1.

What is the InChIKey of ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate?

The InChIKey is STXCXKMIQQCPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O6/c1-4-43-30(42)19(9-11-22(33)41)39(3)25-23(31)28(44-18-7-5-6-17(14-18)27-36-12-13-38(27)2)37-29(24(25)32)45-21-15-16(26(34)35)8-10-20(21)40/h5-8,10,14-15,19,40H,4,9,11-13H2,1-3H3,(H2,33,41)(H3,34,35).

What are the key properties of ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate?

ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate has a molecular weight of 625.63 g/mol, XLogP of 3.26, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate is sourced from PubChem (CID 135845324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).