methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate

C160H168N16O21+2 — CID 90943641

About methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate

methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate (PubChem CID 90943641) has the molecular formula C160H168N16O21+2 and a molecular weight of 2651.19 g/mol. Its IUPAC name is methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate
• PubChem CID: 90943641
• Molecular Formula: C160H168N16O21+2
• Molecular Weight: 2651.19 g/mol
• Exact Mass: 2649.26
• IUPAC Name: methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate
• SMILES: COC(=O)[C@H](Cc1cccc(/C(C)=N\O)c1)C(C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3cc[n+](C)cc3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+]([O-])c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccccc3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc3c(c2)-c2ccccc2-3)c1
• InChI: InChI=1S/2C27H29N3O3.C27H26N2O3.C27H28N2O3.C26H27N3O5.C26H27N3O4/c1-18(28)23-8-5-7-20(15-23)16-25(27(32)33-4)19(2)29-26(31)22-12-10-21(11-13-22)24-9-6-14-30(3)17-24;1-18(28)24-7-5-6-20(16-24)17-25(27(32)33-4)19(2)29-26(31)23-10-8-21(9-11-23)22-12-14-30(3)15-13-22;1-16(28)19-8-6-7-18(13-19)14-24(27(31)32-3)17(2)29-26(30)20-11-12-23-21-9-4-5-10-22(21)25(23)15-20;1-18(28)24-11-7-8-20(16-24)17-25(27(31)32-3)19(2)29-26(30)23-14-12-22(13-15-23)21-9-5-4-6-10-21;1-17(28-32)23-6-4-5-19(15-23)16-24(26(31)34-3)18(2)27-25(30)22-9-7-20(8-10-22)21-11-13-29(33)14-12-21;1-17(27)22-7-4-6-19(14-22)15-24(26(31)33-3)18(2)28-25(30)21-11-9-20(10-12-21)23-8-5-13-29(32)16-23/h5-15,17,19,25,28H,16H2,1-4H3;5-16,19,25,28H,17H2,1-4H3;4-13,15,17,24,28H,14H2,1-3H3,(H,29,30);4-16,19,25,28H,17H2,1-3H3,(H,29,30);4-15,18,24,32H,16H2,1-3H3,(H,27,30);4-14,16,18,24,27H,15H2,1-3H3,(H,28,30)/p+2/b2*28-18+;28-16+;28-18+;28-17-;27-17+/t2*19?,25-;17?,24-;19?,25-;2*18?,24-/m111111/s1
• InChIKey: KGWFPYPBJLRKOW-RLQLFJLYSA-P
• XLogP: 24.06
• TPSA: 545.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2651.19
LogP ≤ 5	24.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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 methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate?

The IUPAC name of methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate (CID 90943641) is methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate.

What is the SMILES notation for methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate?

The canonical SMILES for methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate is COC(=O)[C@H](Cc1cccc(/C(C)=N\O)c1)C(C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3cc[n+](C)cc3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+]([O-])c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccccc3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc3c(c2)-c2ccccc2-3)c1.

What is the InChIKey of methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate?

The InChIKey is KGWFPYPBJLRKOW-RLQLFJLYSA-P. The full InChI is InChI=1S/2C27H29N3O3.C27H26N2O3.C27H28N2O3.C26H27N3O5.C26H27N3O4/c1-18(28)23-8-5-7-20(15-23)16-25(27(32)33-4)19(2)29-26(31)22-12-10-21(11-13-22)24-9-6-14-30(3)17-24;1-18(28)24-7-5-6-20(16-24)17-25(27(32)33-4)19(2)29-26(31)23-10-8-21(9-11-23)22-12-14-30(3)15-13-22;1-16(28)19-8-6-7-18(13-19)14-24(27(31)32-3)17(2)29-26(30)20-11-12-23-21-9-4-5-10-22(21)25(23)15-20;1-18(28)24-11-7-8-20(16-24)17-25(27(31)32-3)19(2)29-26(30)23-14-12-22(13-15-23)21-9-5-4-6-10-21;1-17(28-32)23-6-4-5-19(15-23)16-24(26(31)34-3)18(2)27-25(30)22-9-7-20(8-10-22)21-11-13-29(33)14-12-21;1-17(27)22-7-4-6-19(14-22)15-24(26(31)33-3)18(2)28-25(30)21-11-9-20(10-12-21)23-8-5-13-29(32)16-23/h5-15,17,19,25,28H,16H2,1-4H3;5-16,19,25,28H,17H2,1-4H3;4-13,15,17,24,28H,14H2,1-3H3,(H,29,30);4-16,19,25,28H,17H2,1-3H3,(H,29,30);4-15,18,24,32H,16H2,1-3H3,(H,27,30);4-14,16,18,24,27H,15H2,1-3H3,(H,28,30)/p+2/b2*28-18+;28-16+;28-18+;28-17-;27-17+/t2*19?,25-;17?,24-;19?,25-;2*18?,24-/m111111/s1.

What are the key properties of methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate?

methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate has a molecular weight of 2651.19 g/mol, XLogP of 24.06, 47 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 90943641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).