3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid

C30H29F4N3O9S — CID 169428279

About 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid

3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 169428279) has the molecular formula C30H29F4N3O9S and a molecular weight of 683.63 g/mol. Its IUPAC name is 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 169428279
• Molecular Formula: C30H29F4N3O9S
• Molecular Weight: 683.63 g/mol
• Exact Mass: 683.16
• IUPAC Name: 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(CC)(CC)C(=O)Nc3cc(C(=O)O)cc(C(=O)OC)c3)s2)c(F)c1
• InChI: InChI=1S/C28H28FN3O7S.C2HF3O2/c1-4-28(5-2,27(37)32-18-11-16(24(33)34)10-17(12-18)25(35)38-3)14-19-7-9-22(40-19)26(36)39-21-8-6-15(23(30)31)13-20(21)29;3-2(4,5)1(6)7/h6-13H,4-5,14H2,1-3H3,(H3,30,31)(H,32,37)(H,33,34);(H,6,7)
• InChIKey: USEBAVIHXZWCLP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 206.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid (CID 169428279) is 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(CC)(CC)C(=O)Nc3cc(C(=O)O)cc(C(=O)OC)c3)s2)c(F)c1.

What is the InChIKey of 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is USEBAVIHXZWCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O7S.C2HF3O2/c1-4-28(5-2,27(37)32-18-11-16(24(33)34)10-17(12-18)25(35)38-3)14-19-7-9-22(40-19)26(36)39-21-8-6-15(23(30)31)13-20(21)29;3-2(4,5)1(6)7/h6-13H,4-5,14H2,1-3H3,(H3,30,31)(H,32,37)(H,33,34);(H,6,7).

What are the key properties of 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid?

3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 683.63 g/mol, XLogP of 5.50, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169428279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).