C98H184N48O20 — CID 122183671
(2S)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,5S,8S,10Z,13R)-13-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-2-[(2S)-butan-2-yl]-5-(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide (PubChem CID 122183671) has the molecular formula C98H184N48O20 and a molecular weight of 2354.87 g/mol. Its IUPAC name is (2S)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,5S,8S,10Z,13R)-13-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-2-[(2S)-butan-2-yl]-5-(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide.
| Compound Name | (2S)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,5S,8S,10Z,13R)-13-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-2-[(2S)-butan-2-yl]-5-(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide |
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| PubChem CID | 122183671 |
| Molecular Formula | C98H184N48O20 |
| Molecular Weight | 2354.87 g/mol |
| Exact Mass | 2353.49 |
| IUPAC Name | (2S)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,5S,8S,10Z,13R)-13-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-2-[(2S)-butan-2-yl]-5-(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)CCCN/C(N)=N/[H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(N)=O |
| InChI | InChI=1S/C98H184N48O20/c1-10-52(6)72-88(166)144-66(45-51(4)5)86(164)141-56(23-11-12-24-57(84(162)146-72)134-74(152)53(99)22-13-35-120-89(102)103)78(156)140-63(32-21-43-128-97(118)119)83(161)145-67(46-98(7,8)9)87(165)143-65(44-50(2)3)85(163)142-64(33-34-68(100)147)75(153)131-48-70(149)129-47-69(148)130-49-71(150)132-55(26-15-37-122-91(106)107)76(154)135-59(28-17-39-124-93(110)111)79(157)137-61(30-19-41-126-95(114)115)81(159)139-62(31-20-42-127-96(116)117)82(160)138-60(29-18-40-125-94(112)113)80(158)136-58(27-16-38-123-92(108)109)77(155)133-54(73(101)151)25-14-36-121-90(104)105/h11-12,50-67,72H,10,13-49,99H2,1-9H3,(H2,100,147)(H2,101,151)(H,129,149)(H,130,148)(H,131,153)(H,132,150)(H,133,155)(H,134,152)(H,135,154)(H,136,158)(H,137,157)(H,138,160)(H,139,159)(H,140,156)(H,141,164)(H,142,163)(H,143,165)(H,144,166)(H,145,161)(H,146,162)(H4,102,103,120)(H4,104,105,121)(H4,106,107,122)(H4,108,109,123)(H4,110,111,124)(H4,112,113,125)(H4,114,115,126)(H4,116,117,127)(H4,118,119,128)/b12-11-/t52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67?,72-/m0/s1 |
| InChIKey | BTXKCIOQDMROGU-NIINZPDGSA-N |
| XLogP | -14.02 |
| TPSA | 1193.10 Ų |
| H-Bond Donors | 48 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 77 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2354.87 |
| LogP ≤ 5 | -14.02 |
| H-Bond Donors ≤ 5 | 48 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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