2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid

C27H30F2N8O5 — CID 135834114

About 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid

2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid (PubChem CID 135834114) has the molecular formula C27H30F2N8O5 and a molecular weight of 584.58 g/mol. Its IUPAC name is 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid
• PubChem CID: 135834114
• Molecular Formula: C27H30F2N8O5
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.23
• IUPAC Name: 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)c(F)c(N(C)C3CCN(CC(=O)O)CC3)c2F)c1
• InChI: InChI=1S/C27H30F2N8O5/c1-36(16-7-9-37(10-8-16)13-20(39)40)23-21(28)25(41-17-4-2-3-15(12-17)34-27(32)33)35-26(22(23)29)42-19-11-14(24(30)31)5-6-18(19)38/h2-6,11-12,16,38H,7-10,13H2,1H3,(H3,30,31)(H,39,40)(H4,32,33,34)
• InChIKey: LCVGCSASTLFSET-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 209.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid (CID 135834114) is 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)c(F)c(N(C)C3CCN(CC(=O)O)CC3)c2F)c1.

What is the InChIKey of 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid?

The InChIKey is LCVGCSASTLFSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O5/c1-36(16-7-9-37(10-8-16)13-20(39)40)23-21(28)25(41-17-4-2-3-15(12-17)34-27(32)33)35-26(22(23)29)42-19-11-14(24(30)31)5-6-18(19)38/h2-6,11-12,16,38H,7-10,13H2,1H3,(H3,30,31)(H,39,40)(H4,32,33,34).

What are the key properties of 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid?

2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid has a molecular weight of 584.58 g/mol, XLogP of 2.82, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135834114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).