C175H187Cl2N41O28Y2 — CID 160931097
4-acetamido-N-[5-[[5-[[3-[[2-[[5-[[5-[5-[2-[2-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[3-[[4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[5-[2-[5-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;carbanide;bis(yttrium(3+));dicyanide (PubChem CID 160931097) has the molecular formula C175H187Cl2N41O28Y2 and a molecular weight of 3561.40 g/mol. Its IUPAC name is 4-acetamido-N-[5-[[5-[[3-[[2-[[5-[[5-[5-[2-[2-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[3-[[4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[5-[2-[5-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;carbanide;bis(yttrium(3+));dicyanide.
| Compound Name | 4-acetamido-N-[5-[[5-[[3-[[2-[[5-[[5-[5-[2-[2-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[3-[[4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[5-[2-[5-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;carbanide;bis(yttrium(3+));dicyanide |
|---|---|
| PubChem CID | 160931097 |
| Molecular Formula | C175H187Cl2N41O28Y2 |
| Molecular Weight | 3561.40 g/mol |
| Exact Mass | 3558.20 |
| IUPAC Name | 4-acetamido-N-[5-[[5-[[3-[[2-[[5-[[5-[5-[2-[2-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;4-[3-[[4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[5-[5-[2-[5-[6-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide;carbanide;bis(yttrium(3+));dicyanide |
| SMILES | CC(=O)Nc1cc(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)NCCCC(=O)Cc6cc(C(=O)Cc7cc(C(=O)CCCC(=O)Cc8cc(C(=O)Cc9ccc%10cc(C(=O)N%11CC(CCl)c%12c%11cc(O)c%11ccccc%12%11)[nH]c%10c9)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n4)n(C)c3)n2)n(C)c1.CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)NCCCC(=O)Cc6cc(C(=O)Cc7cn(C)c(C(=O)CCCC(=O)Cc8cc(C(=O)Cc9ccc%10cc(C(=O)N%11CC(CCl)c%12c%11cc(O)c%11ccccc%12%11)[nH]c%10c9)n(C)c8)n7)n(C)c6)n(C)c5)n4)n(C)c3)n(C)c2)n1.[C-]#N.[C-]#N.[CH3-].[CH3-].[CH3-].[CH3-].[Y+3].[Y+3] |
| InChI | InChI=1S/C85H88ClN19O14.C84H87ClN20O14.2CN.4CH3.2Y/c1-47(106)89-54-33-69(102(7)42-54)82(116)96-75-46-104(9)79(95-75)84(118)91-56-35-68(101(6)44-56)81(115)88-23-21-76(113)93-74-45-103(8)78(94-74)83(117)90-55-34-67(100(5)43-55)80(114)87-22-13-15-58(108)25-50-28-65(99(4)39-50)73(112)31-51-29-63(97(2)40-51)70(109)18-12-14-57(107)24-49-27-64(98(3)38-49)72(111)30-48-19-20-52-32-62(92-61(52)26-48)85(119)105-41-53(37-86)77-60-17-11-10-16-59(60)71(110)36-66(77)105;1-46(106)88-72-44-103(8)77(95-72)82(117)92-54-33-67(101(6)42-54)81(116)90-52-31-66(99(4)40-52)80(115)87-23-21-74(113)94-73-45-104(9)78(96-73)83(118)91-53-32-65(100(5)41-53)79(114)86-22-13-15-57(108)25-49-28-63(98(3)38-49)71(112)34-55-43-102(7)76(89-55)68(109)18-12-14-56(107)24-48-27-62(97(2)37-48)70(111)29-47-19-20-50-30-61(93-60(50)26-47)84(119)105-39-51(36-85)75-59-17-11-10-16-58(59)69(110)35-64(75)105;2*1-2;;;;;;/h10-11,16-17,19-20,26-29,32-36,38-40,42-46,53,92,110H,12-15,18,21-25,30-31,37,41H2,1-9H3,(H,87,114)(H,88,115)(H,89,106)(H,90,117)(H,91,118)(H,93,113)(H,96,116);10-11,16-17,19-20,26-28,30-33,35,37-38,40-45,51,93,110H,12-15,18,21-25,29,34,36,39H2,1-9H3,(H,86,114)(H,87,115)(H,88,106)(H,90,116)(H,91,118)(H,92,117)(H,94,113);;;4*1H3;;/q;;6*-1;2*+3 |
| InChIKey | VEQGNEQBOATFKM-UHFFFAOYSA-N |
| XLogP | 20.02 |
| TPSA | 881.67 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 68 |
| Heavy Atoms | 248 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3561.40 |
| LogP ≤ 5 | 20.02 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 51 |