(2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate

C155H164N15O17+3 — CID 90744900

About (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate

(2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate (PubChem CID 90744900) has the molecular formula C155H164N15O17+3 and a molecular weight of 2509.10 g/mol. Its IUPAC name is (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
• PubChem CID: 90744900
• Molecular Formula: C155H164N15O17+3
• Molecular Weight: 2509.10 g/mol
• Exact Mass: 2507.24
• IUPAC Name: (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
• SMILES: COC(=O)[C@H](Cc1cccc(/C(C)=N\O)c1)C(C)NC(=O)c1ccc(-c2ccc[n+]([O-])c2)cc1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)O)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC(C)C)[C@@H](C)NC(=O)c2ccc(-c3cc[n+](C)cc3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)c1
• InChI: InChI=1S/C34H35N3O3.2C33H33N3O3.C29H33N3O3.C26H27N3O5/c1-24(35)29-12-7-11-26(21-29)22-31(34(39)40-3)32(19-14-25-9-5-4-6-10-25)36-33(38)28-17-15-27(16-18-28)30-13-8-20-37(2)23-30;1-23(34)28-11-6-10-25(20-28)21-30(33(38)39)31(18-13-24-8-4-3-5-9-24)35-32(37)27-16-14-26(15-17-27)29-12-7-19-36(2)22-29;1-23(34)28-11-6-10-25(20-28)21-30(33(38)39-2)31(18-13-24-8-4-3-5-9-24)36-32(37)27-16-14-26(15-17-27)29-12-7-19-35-22-29;1-19(2)35-29(34)27(18-22-7-6-8-26(17-22)20(3)30)21(4)31-28(33)25-11-9-23(10-12-25)24-13-15-32(5)16-14-24;1-17(28-32)22-7-4-6-19(14-22)15-24(26(31)34-3)18(2)27-25(30)21-11-9-20(10-12-21)23-8-5-13-29(33)16-23/h4-13,15-18,20-21,23,31-32,35H,14,19,22H2,1-3H3;3-12,14-17,19-20,22,30-31,34H,13,18,21H2,1-2H3,(H-,35,37,38,39);3-12,14-17,19-20,22,30-31,34H,13,18,21H2,1-2H3,(H,36,37);6-17,19,21,27,30H,18H2,1-5H3;4-14,16,18,24,32H,15H2,1-3H3,(H,27,30)/p+3/b35-24+;2*34-23+;30-20+;28-17-/t31-,32?;2*30-,31?;21-,27-;18?,24-/m11111/s1
• InChIKey: BKYSJMSTXSZOEB-SAHGCANFSA-Q
• XLogP: 24.30
• TPSA: 467.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2509.10
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate?

The IUPAC name of (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate (CID 90744900) is (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate.

What is the SMILES notation for (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate?

The canonical SMILES for (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate is COC(=O)[C@H](Cc1cccc(/C(C)=N\O)c1)C(C)NC(=O)c1ccc(-c2ccc[n+]([O-])c2)cc1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)O)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC(C)C)[C@@H](C)NC(=O)c2ccc(-c3cc[n+](C)cc3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)c1.

What is the InChIKey of (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate?

The InChIKey is BKYSJMSTXSZOEB-SAHGCANFSA-Q. The full InChI is InChI=1S/C34H35N3O3.2C33H33N3O3.C29H33N3O3.C26H27N3O5/c1-24(35)29-12-7-11-26(21-29)22-31(34(39)40-3)32(19-14-25-9-5-4-6-10-25)36-33(38)28-17-15-27(16-18-28)30-13-8-20-37(2)23-30;1-23(34)28-11-6-10-25(20-28)21-30(33(38)39)31(18-13-24-8-4-3-5-9-24)35-32(37)27-16-14-26(15-17-27)29-12-7-19-36(2)22-29;1-23(34)28-11-6-10-25(20-28)21-30(33(38)39-2)31(18-13-24-8-4-3-5-9-24)36-32(37)27-16-14-26(15-17-27)29-12-7-19-35-22-29;1-19(2)35-29(34)27(18-22-7-6-8-26(17-22)20(3)30)21(4)31-28(33)25-11-9-23(10-12-25)24-13-15-32(5)16-14-24;1-17(28-32)22-7-4-6-19(14-22)15-24(26(31)34-3)18(2)27-25(30)21-11-9-20(10-12-21)23-8-5-13-29(33)16-23/h4-13,15-18,20-21,23,31-32,35H,14,19,22H2,1-3H3;3-12,14-17,19-20,22,30-31,34H,13,18,21H2,1-2H3,(H-,35,37,38,39);3-12,14-17,19-20,22,30-31,34H,13,18,21H2,1-2H3,(H,36,37);6-17,19,21,27,30H,18H2,1-5H3;4-14,16,18,24,32H,15H2,1-3H3,(H,27,30)/p+3/b35-24+;2*34-23+;30-20+;28-17-/t31-,32?;2*30-,31?;21-,27-;18?,24-/m11111/s1.

What are the key properties of (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate?

(2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate has a molecular weight of 2509.10 g/mol, XLogP of 24.30, 50 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 90744900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).