bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)

C56H58F6N8O10 — CID 142643132

About bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)

bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate) (PubChem CID 142643132) has the molecular formula C56H58F6N8O10 and a molecular weight of 1117.11 g/mol. Its IUPAC name is bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)
• PubChem CID: 142643132
• Molecular Formula: C56H58F6N8O10
• Molecular Weight: 1117.11 g/mol
• Exact Mass: 1116.42
• IUPAC Name: bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(CC(C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc[n+]3C)cc2)c1.[H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc[n+]3C)cc2)c1
• InChI: InChI=1S/2C26H28N4O3.2C2HF3O2/c2*1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2;2*3-2(4,5)1(6)7/h2*4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31);2*(H,6,7)/t17-,22?;17-,22-;;/m11../s1
• InChIKey: PJTYMBHVMQINHJ-PDQHMORXSA-N
• XLogP: 3.82
• TPSA: 298.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.11
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate) (CID 142643132) is bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate).

What is the SMILES notation for bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)?

The canonical SMILES for bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(CC(C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc[n+]3C)cc2)c1.[H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccc[n+]3C)cc2)c1.

What is the InChIKey of bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)?

The InChIKey is PJTYMBHVMQINHJ-PDQHMORXSA-N. The full InChI is InChI=1S/2C26H28N4O3.2C2HF3O2/c2*1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2;2*3-2(4,5)1(6)7/h2*4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31);2*(H,6,7)/t17-,22?;17-,22-;;/m11../s1.

What are the key properties of bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)?

bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate) has a molecular weight of 1117.11 g/mol, XLogP of 3.82, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 142643132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).