C97H172N38O29 — CID 175899995
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 175899995) has the molecular formula C97H172N38O29 and a molecular weight of 2334.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid |
|---|---|
| PubChem CID | 175899995 |
| Molecular Formula | C97H172N38O29 |
| Molecular Weight | 2334.68 g/mol |
| Exact Mass | 2333.32 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid |
| SMILES | [H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N\[H])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O |
| InChI | InChI=1S/C97H172N38O29/c1-15-45(11)71(132-82(152)55(34-41(3)4)124-75(145)49(98)35-63(100)139)89(159)133-72(46(12)16-2)90(160)134-73(48(14)137)91(161)131-69(43(7)8)87(157)121-53(24-19-31-115-96(109)110)92(162)135-33-21-26-61(135)85(155)117-47(13)74(144)123-56(36-64(101)140)79(149)119-52(27-28-62(99)138)78(148)118-50(22-17-29-113-94(105)106)76(146)125-57(37-65(102)141)80(150)127-59(39-67(104)143)83(153)129-70(44(9)10)88(158)130-68(42(5)6)86(156)120-51(23-18-30-114-95(107)108)77(147)126-58(38-66(103)142)81(151)128-60(40-136)84(154)122-54(93(163)164)25-20-32-116-97(111)112/h41-61,68-73,136-137H,15-40,98H2,1-14H3,(H2,99,138)(H2,100,139)(H2,101,140)(H2,102,141)(H2,103,142)(H2,104,143)(H,117,155)(H,118,148)(H,119,149)(H,120,156)(H,121,157)(H,122,154)(H,123,144)(H,124,145)(H,125,146)(H,126,147)(H,127,150)(H,128,151)(H,129,153)(H,130,158)(H,131,161)(H,132,152)(H,133,159)(H,134,160)(H,163,164)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)(H4,111,112,116)/t45-,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,68-,69-,70-,71-,72-,73-/m0/s1 |
| InChIKey | UEEHLHAGXXXOPE-PEIHJCJZSA-N |
| XLogP | -15.69 |
| TPSA | 1154.03 Ų |
| H-Bond Donors | 40 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 164 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2334.68 |
| LogP ≤ 5 | -15.69 |
| H-Bond Donors ≤ 5 | 40 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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