ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid

C112H118N28O20 — CID 158445136

About ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid

ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid (PubChem CID 158445136) has the molecular formula C112H118N28O20 and a molecular weight of 2176.35 g/mol. Its IUPAC name is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid.

Molecular Properties

• Compound Name: ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid
• PubChem CID: 158445136
• Molecular Formula: C112H118N28O20
• Molecular Weight: 2176.35 g/mol
• Exact Mass: 2174.91
• IUPAC Name: ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid
• SMILES: CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3noc(=O)[nH]3)cc1)n2C)c1ccccn1.O=C(O)CNc1ccc(-c2noc(=O)[nH]2)cc1.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C29H31N7O5.C28H27N7O5.C27H29N7O3.C18H22N4O3.C10H9N3O4/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3;1-3-39-25(36)13-15-35(23-6-4-5-14-29-23)27(37)19-9-12-22-21(16-19)31-24(34(22)2)17-30-20-10-7-18(8-11-20)26-32-28(38)40-33-26;1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;14-8(15)5-11-7-3-1-6(2-4-7)9-12-10(16)17-13-9/h5-13,15,17,32H,4,14,16,18H2,1-3H3,(H2,30,34,39);4-12,14,16,30H,3,13,15,17H2,1-2H3,(H,32,33,38);4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);4-8,10,12,20H,3,9,11,19H2,1-2H3;1-4,11H,5H2,(H,14,15)(H,12,13,16)
• InChIKey: HDHLEWUHTFAVGH-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 644.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 41
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.35
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid?

The IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid (CID 158445136) is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid.

What is the SMILES notation for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid?

The canonical SMILES for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid is CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3noc(=O)[nH]3)cc1)n2C)c1ccccn1.O=C(O)CNc1ccc(-c2noc(=O)[nH]2)cc1.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid?

The InChIKey is HDHLEWUHTFAVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5.C28H27N7O5.C27H29N7O3.C18H22N4O3.C10H9N3O4/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3;1-3-39-25(36)13-15-35(23-6-4-5-14-29-23)27(37)19-9-12-22-21(16-19)31-24(34(22)2)17-30-20-10-7-18(8-11-20)26-32-28(38)40-33-26;1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;14-8(15)5-11-7-3-1-6(2-4-7)9-12-10(16)17-13-9/h5-13,15,17,32H,4,14,16,18H2,1-3H3,(H2,30,34,39);4-12,14,16,30H,3,13,15,17H2,1-2H3,(H,32,33,38);4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);4-8,10,12,20H,3,9,11,19H2,1-2H3;1-4,11H,5H2,(H,14,15)(H,12,13,16).

What are the key properties of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid?

ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid has a molecular weight of 2176.35 g/mol, XLogP of 13.68, 41 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]acetic acid is sourced from PubChem (CID 158445136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).