C239H251N55O80 — CID 157285917
2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid;2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-(3-aminopropoxy)-5-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate;methyl 6-(3-aminopropoxy)-5-[[5-[(6-butoxy-5-nitropyridine-2-carbonyl)amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate;methyl 6-(3-aminopropoxy)-5-[[5-[(5-nitro-6-propan-2-yloxypyridine-2-carbonyl)amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 157285917) has the molecular formula C239H251N55O80 and a molecular weight of 5173.94 g/mol. Its IUPAC name is 2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid;2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-(3-aminopropoxy)-5-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate;methyl 6-(3-aminopropoxy)-5-[[5-[(6-butoxy-5-nitropyridine-2-carbonyl)amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate;methyl 6-(3-aminopropoxy)-5-[[5-[(5-nitro-6-propan-2-yloxypyridine-2-carbonyl)amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate.
| Compound Name | 2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid;2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-(3-aminopropoxy)-5-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate;methyl 6-(3-aminopropoxy)-5-[[5-[(6-butoxy-5-nitropyridine-2-carbonyl)amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate;methyl 6-(3-aminopropoxy)-5-[[5-[(5-nitro-6-propan-2-yloxypyridine-2-carbonyl)amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate |
|---|---|
| PubChem CID | 157285917 |
| Molecular Formula | C239H251N55O80 |
| Molecular Weight | 5173.94 g/mol |
| Exact Mass | 5170.73 |
| IUPAC Name | 2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[3-[[5-[[5-amino-6-(3-aminopropoxy)pyridine-2-carbonyl]amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid;2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid;2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-(3-aminopropoxy)-5-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate;methyl 6-(3-aminopropoxy)-5-[[5-[(6-butoxy-5-nitropyridine-2-carbonyl)amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate;methyl 6-(3-aminopropoxy)-5-[[5-[(5-nitro-6-propan-2-yloxypyridine-2-carbonyl)amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carboxylate |
| SMILES | CCCCOc1nc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)OC)nc3OCCCN)nc2OCc2ccccc2)ccc1[N+](=O)[O-].COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCCCN)n3)c(OC(C)C)n2)c(OCC(=O)O)n1.COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCCCN)n3)c(OCC(C)C)n2)c(OCC(=O)O)n1.COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCCCN)n3)c(OCc3ccccc3)n2)c(OCC(=O)O)n1.COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OC(C)C)n3)c(OCc3ccccc3)n2)c(OCCCN)n1.COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OC4CCCCC4)n3)c(OCC(=O)O)n2)c(OCC(=O)O)n1.COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OCC(C)C)n3)c(OCC(=O)O)n2)c(OCC(=O)O)n1.COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OCCCN)n3)c(OCc3ccccc3)n2)c(OCCCN)n1 |
| InChI | InChI=1S/C33H35N7O9.C32H34N8O9.C32H33N7O9.C31H31N7O9.C29H28N6O13.C28H33N7O9.C27H31N7O9.C27H26N6O13/c1-3-4-18-48-32-27(40(44)45)16-15-23(38-32)29(42)36-25-12-11-22(37-31(25)49-20-21-9-6-5-7-10-21)28(41)35-24-13-14-26(33(43)46-2)39-30(24)47-19-8-17-34;1-46-32(43)25-12-11-23(29(39-25)47-17-5-15-33)35-27(41)21-9-10-24(30(37-21)49-19-20-7-3-2-4-8-20)36-28(42)22-13-14-26(40(44)45)31(38-22)48-18-6-16-34;1-19(2)48-31-26(39(43)44)15-14-22(37-31)28(41)35-24-11-10-21(36-30(24)47-18-20-8-5-4-6-9-20)27(40)34-23-12-13-25(32(42)45-3)38-29(23)46-17-7-16-33;1-44-31(43)24-13-12-23(30(38-24)47-17-25(39)40)35-27(42)21-10-11-22(29(37-21)46-16-18-6-3-2-4-7-18)34-26(41)20-9-8-19(33)28(36-20)45-15-5-14-32;1-45-29(42)20-10-9-19(27(34-20)47-14-23(38)39)31-24(40)16-7-8-18(26(32-16)46-13-22(36)37)30-25(41)17-11-12-21(35(43)44)28(33-17)48-15-5-3-2-4-6-15;1-15(2)13-43-26-19(31-23(38)17-6-5-16(30)25(33-17)42-12-4-11-29)8-7-18(34-26)24(39)32-20-9-10-21(28(40)41-3)35-27(20)44-14-22(36)37;1-14(2)43-26-19(31-22(37)16-6-5-15(29)24(32-16)41-12-4-11-28)8-7-17(33-26)23(38)30-18-9-10-20(27(39)40-3)34-25(18)42-13-21(35)36;1-13(2)10-44-26-19(33(41)42)9-8-15(31-26)23(39)28-16-5-4-14(30-24(16)45-11-20(34)35)22(38)29-17-6-7-18(27(40)43-3)32-25(17)46-12-21(36)37/h5-7,9-16H,3-4,8,17-20,34H2,1-2H3,(H,35,41)(H,36,42);2-4,7-14H,5-6,15-19,33-34H2,1H3,(H,35,41)(H,36,42);4-6,8-15,19H,7,16-18,33H2,1-3H3,(H,34,40)(H,35,41);2-4,6-13H,5,14-17,32-33H2,1H3,(H,34,41)(H,35,42)(H,39,40);7-12,15H,2-6,13-14H2,1H3,(H,30,41)(H,31,40)(H,36,37)(H,38,39);5-10,15H,4,11-14,29-30H2,1-3H3,(H,31,38)(H,32,39)(H,36,37);5-10,14H,4,11-13,28-29H2,1-3H3,(H,30,38)(H,31,37)(H,35,36);4-9,13H,10-12H2,1-3H3,(H,28,39)(H,29,38)(H,34,35)(H,36,37) |
| InChIKey | BAFQTHIUBQWZGV-UHFFFAOYSA-N |
| XLogP | 22.78 |
| TPSA | 1943.88 Ų |
| H-Bond Donors | 33 |
| H-Bond Acceptors | 107 |
| Rotatable Bonds | 122 |
| Heavy Atoms | 374 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5173.94 |
| LogP ≤ 5 | 22.78 |
| H-Bond Donors ≤ 5 | 33 |
| H-Bond Acceptors ≤ 10 | 107 |