3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

C30H33F6N5O10 — CID 87591095

About 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87591095) has the molecular formula C30H33F6N5O10 and a molecular weight of 737.61 g/mol. Its IUPAC name is 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87591095
• Molecular Formula: C30H33F6N5O10
• Molecular Weight: 737.61 g/mol
• Exact Mass: 737.21
• IUPAC Name: 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
• InChI: InChI=1S/C26H31N5O6.2C2HF3O2/c1-16(27)31-11-8-21(9-12-31)37-20-6-4-17(5-7-20)25(33)30-10-13-36-23-15-19(24(28)29)3-2-18(23)14-22(32)26(34)35;2*3-2(4,5)1(6)7/h2-7,15,21,27H,8-14H2,1H3,(H3,28,29)(H,30,33)(H,34,35);2*(H,6,7)/b27-16+
• InChIKey: NKWOVMXDUOTVLD-YBVWUPQGSA-N
• XLogP: 3.08
• TPSA: 253.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.61
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87591095) is 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.

What is the InChIKey of 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NKWOVMXDUOTVLD-YBVWUPQGSA-N. The full InChI is InChI=1S/C26H31N5O6.2C2HF3O2/c1-16(27)31-11-8-21(9-12-31)37-20-6-4-17(5-7-20)25(33)30-10-13-36-23-15-19(24(28)29)3-2-18(23)14-22(32)26(34)35;2*3-2(4,5)1(6)7/h2-7,15,21,27H,8-14H2,1H3,(H3,28,29)(H,30,33)(H,34,35);2*(H,6,7)/b27-16+;;.

What are the key properties of 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?

3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 737.61 g/mol, XLogP of 3.08, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87591095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).