(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C26H28F3N5O10 — CID 67798104

About (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67798104) has the molecular formula C26H28F3N5O10 and a molecular weight of 627.53 g/mol. Its IUPAC name is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67798104
• Molecular Formula: C26H28F3N5O10
• Molecular Weight: 627.53 g/mol
• Exact Mass: 627.18
• IUPAC Name: (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
• InChI: InChI=1S/C24H27N5O8.C2HF3O2/c25-21(26)14-3-5-15(6-4-14)22(34)27-10-9-19(31)28-17(12-20(32)33)23(35)29-18(24(36)37)11-13-1-7-16(30)8-2-13;3-2(4,5)1(6)7/h1-8,17-18,30H,9-12H2,(H3,25,26)(H,27,34)(H,28,31)(H,29,35)(H,32,33)(H,36,37);(H,6,7)/t17-,18-;/m0./s1
• InChIKey: KHAVAYXAPZMXAB-APTPAJQOSA-N
• XLogP: 0.20
• TPSA: 269.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.53
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	9
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 (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 67798104) is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1.

What is the InChIKey of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KHAVAYXAPZMXAB-APTPAJQOSA-N. The full InChI is InChI=1S/C24H27N5O8.C2HF3O2/c25-21(26)14-3-5-15(6-4-14)22(34)27-10-9-19(31)28-17(12-20(32)33)23(35)29-18(24(36)37)11-13-1-7-16(30)8-2-13;3-2(4,5)1(6)7/h1-8,17-18,30H,9-12H2,(H3,25,26)(H,27,34)(H,28,31)(H,29,35)(H,32,33)(H,36,37);(H,6,7)/t17-,18-;/m0./s1.

What are the key properties of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 627.53 g/mol, XLogP of 0.20, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67798104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).