ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)

C25H27F6N5O8 — CID 160941767

About ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)

ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160941767) has the molecular formula C25H27F6N5O8 and a molecular weight of 639.51 g/mol. Its IUPAC name is ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160941767
• Molecular Formula: C25H27F6N5O8
• Molecular Weight: 639.51 g/mol
• Exact Mass: 639.18
• IUPAC Name: ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;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(C(=O)N[C@@H](COc2cccc(/C(N)=N/[H])c2)CC(=O)OCC)cc1
• InChI: InChI=1S/C21H25N5O4.2C2HF3O2/c1-2-29-18(27)11-16(12-30-17-5-3-4-15(10-17)20(24)25)26-21(28)14-8-6-13(7-9-14)19(22)23;2*3-2(4,5)1(6)7/h3-10,16H,2,11-12H2,1H3,(H3,22,23)(H3,24,25)(H,26,28);2*(H,6,7)/t16-;;/m1../s1
• InChIKey: SUPHZLFSYXZHDS-GGMCWBHBSA-N
• XLogP: 2.65
• TPSA: 238.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.51
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid) (CID 160941767) is ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;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(C(=O)N[C@@H](COc2cccc(/C(N)=N/[H])c2)CC(=O)OCC)cc1.

What is the InChIKey of ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SUPHZLFSYXZHDS-GGMCWBHBSA-N. The full InChI is InChI=1S/C21H25N5O4.2C2HF3O2/c1-2-29-18(27)11-16(12-30-17-5-3-4-15(10-17)20(24)25)26-21(28)14-8-6-13(7-9-14)19(22)23;2*3-2(4,5)1(6)7/h3-10,16H,2,11-12H2,1H3,(H3,22,23)(H3,24,25)(H,26,28);2*(H,6,7)/t16-;;/m1../s1.

What are the key properties of ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)?

ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 639.51 g/mol, XLogP of 2.65, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160941767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).