C104H128N52O27 — CID 50990906
N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-oxo-2-[[(2S)-1-oxopropan-2-yl]amino]ethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(6-pyridin-2-yl-3-pyridinyl)acetamide (PubChem CID 50990906) has the molecular formula C104H128N52O27 and a molecular weight of 2538.50 g/mol. Its IUPAC name is N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-oxo-2-[[(2S)-1-oxopropan-2-yl]amino]ethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(6-pyridin-2-yl-3-pyridinyl)acetamide.
| Compound Name | N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-oxo-2-[[(2S)-1-oxopropan-2-yl]amino]ethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(6-pyridin-2-yl-3-pyridinyl)acetamide |
|---|---|
| PubChem CID | 50990906 |
| Molecular Formula | C104H128N52O27 |
| Molecular Weight | 2538.50 g/mol |
| Exact Mass | 2537.02 |
| IUPAC Name | N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-oxo-2-[[(2S)-1-oxopropan-2-yl]amino]ethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(6-pyridin-2-yl-3-pyridinyl)acetamide |
| SMILES | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cc2ccc(-c3ccccn3)nc2)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)N[C@@H](C)C=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]c1=O |
| InChI | InChI=1S/C104H128N52O27/c1-59-35-152(104(183)139-94(59)176)48-80(171)144(40-71(162)120-19-31-147(84(175)52-156-58-128-88-93(156)135-100(112)138-97(88)179)43-74(165)118-15-27-143(78(169)46-150-22-9-65(107)131-102(150)181)39-70(161)121-20-32-148(44-75(166)129-60(2)53-157)79(170)47-151-23-10-66(108)132-103(151)182)28-16-116-68(159)37-141(76(167)33-61-6-7-63(122-34-61)62-5-3-4-12-113-62)25-13-114-72(163)41-145(82(173)49-153-55-125-85-89(109)123-54-124-90(85)153)29-18-119-69(160)38-142(77(168)45-149-21-8-64(106)130-101(149)180)26-14-117-73(164)42-146(83(174)51-155-57-127-87-92(155)134-99(111)137-96(87)178)30-17-115-67(158)36-140(24-11-105)81(172)50-154-56-126-86-91(154)133-98(110)136-95(86)177/h3-10,12,21-23,34-35,53-58,60H,11,13-20,24-33,36-52,105H2,1-2H3,(H,114,163)(H,115,158)(H,116,159)(H,117,164)(H,118,165)(H,119,160)(H,120,162)(H,121,161)(H,129,166)(H2,106,130,180)(H2,107,131,181)(H2,108,132,182)(H2,109,123,124)(H,139,176,183)(H3,110,133,136,177)(H3,111,134,137,178)(H3,112,135,138,179)/t60-/m0/s1 |
| InChIKey | JGOCJTASWZMMJU-WDLSKMLESA-N |
| XLogP | -17.32 |
| TPSA | 1089.54 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 57 |
| Rotatable Bonds | 65 |
| Heavy Atoms | 183 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2538.50 |
| LogP ≤ 5 | -17.32 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 57 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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