C194H217N33O38 — CID 157460255
N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide;N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide;N-[2-[[2-[[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-(4-nitrophenyl)propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide (PubChem CID 157460255) has the molecular formula C194H217N33O38 and a molecular weight of 3619.06 g/mol. Its IUPAC name is N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide;N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide;N-[2-[[2-[[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-(4-nitrophenyl)propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide.
| Compound Name | N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide;N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide;N-[2-[[2-[[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-(4-nitrophenyl)propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide |
|---|---|
| PubChem CID | 157460255 |
| Molecular Formula | C194H217N33O38 |
| Molecular Weight | 3619.06 g/mol |
| Exact Mass | 3616.61 |
| IUPAC Name | N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide;N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide;N-[2-[[2-[[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-(4-nitrophenyl)propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide |
| SMILES | Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CC(Cc2ccc(N)cc2)CN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O.Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2OCc2ccccc2)CC(Cc2ccc(N)cc2)CN(CCNC(=O)c2ccn(C)c(=O)c2OCc2ccccc2)CCNC(=O)c2ccn(C)c(=O)c2OCc2ccccc2)c(OCc2ccccc2)c1=O.Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2OCc2ccccc2)CC(Cc2ccc([N+](=O)[O-])cc2)CN(CCNC(=O)c2ccn(C)c(=O)c2OCc2ccccc2)CCNC(=O)c2ccn(C)c(=O)c2OCc2ccccc2)c(OCc2ccccc2)c1=O |
| InChI | InChI=1S/C74H79N11O14.C74H81N11O12.C46H57N11O12/c1-79-37-29-59(63(71(79)90)96-48-53-17-9-5-10-18-53)67(86)75-33-41-83(42-34-76-68(87)60-30-38-80(2)72(91)64(60)97-49-54-19-11-6-12-20-54)46-57(45-52-25-27-58(28-26-52)85(94)95)47-84(43-35-77-69(88)61-31-39-81(3)73(92)65(61)98-50-55-21-13-7-14-22-55)44-36-78-70(89)62-32-40-82(4)74(93)66(62)99-51-56-23-15-8-16-24-56;1-80-37-29-59(63(71(80)90)94-48-53-17-9-5-10-18-53)67(86)76-33-41-84(42-34-77-68(87)60-30-38-81(2)72(91)64(60)95-49-54-19-11-6-12-20-54)46-57(45-52-25-27-58(75)28-26-52)47-85(43-35-78-69(88)61-31-39-82(3)73(92)65(61)96-50-55-21-13-7-14-22-55)44-36-79-70(89)62-32-40-83(4)74(93)66(62)97-51-56-23-15-8-16-24-56;1-52-17-9-31(35(58)43(52)66)39(62)48-13-21-56(22-14-49-40(63)32-10-18-53(2)44(67)36(32)59)26-29(25-28-5-7-30(47)8-6-28)27-57(23-15-50-41(64)33-11-19-54(3)45(68)37(33)60)24-16-51-42(65)34-12-20-55(4)46(69)38(34)61/h5-32,37-40,57H,33-36,41-51H2,1-4H3,(H,75,86)(H,76,87)(H,77,88)(H,78,89);5-32,37-40,57H,33-36,41-51,75H2,1-4H3,(H,76,86)(H,77,87)(H,78,88)(H,79,89);5-12,17-20,29,58-61H,13-16,21-27,47H2,1-4H3,(H,48,62)(H,49,63)(H,50,64)(H,51,65) |
| InChIKey | BTVKPZWSFWYNKL-UHFFFAOYSA-N |
| XLogP | 10.42 |
| TPSA | 882.58 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 91 |
| Heavy Atoms | 265 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3619.06 |
| LogP ≤ 5 | 10.42 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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