C102H158N30O24S3 — CID 177466318
(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 177466318) has the molecular formula C102H158N30O24S3 and a molecular weight of 2284.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]propanoic acid.
| Compound Name | (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]propanoic acid |
|---|---|
| PubChem CID | 177466318 |
| Molecular Formula | C102H158N30O24S3 |
| Molecular Weight | 2284.77 g/mol |
| Exact Mass | 2283.12 |
| IUPAC Name | (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]propanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O)C(C)C)[C@@H](C)CC |
| InChI | InChI=1S/C102H158N30O24S3/c1-13-54(8)83(132-96(150)73(40-59-45-108-50-115-59)128-98(152)77(49-157)119-81(137)47-114-85(139)71(38-57-43-111-62-24-16-14-22-60(57)62)126-89(143)66(28-21-33-110-102(106)107)122-93(147)69(36-51(2)3)125-90(144)67(29-34-158-11)123-87(141)64-27-20-32-109-64)100(154)116-55(9)84(138)120-68(30-35-159-12)91(145)131-82(53(6)7)99(153)129-75(42-79(105)135)95(149)121-65(26-18-19-31-103)88(142)124-70(37-52(4)5)94(148)130-76(48-133)97(151)127-72(39-58-44-112-63-25-17-15-23-61(58)63)86(140)113-46-80(136)118-74(41-78(104)134)92(146)117-56(10)101(155)156/h14-17,22-25,43-45,50-56,64-77,82-83,109,111-112,133,157H,13,18-21,26-42,46-49,103H2,1-12H3,(H2,104,134)(H2,105,135)(H,108,115)(H,113,140)(H,114,139)(H,116,154)(H,117,146)(H,118,136)(H,119,137)(H,120,138)(H,121,149)(H,122,147)(H,123,141)(H,124,142)(H,125,144)(H,126,143)(H,127,151)(H,128,152)(H,129,153)(H,130,148)(H,131,145)(H,132,150)(H,155,156)(H4,106,107,110)/t54-,55-,56-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,82-,83-/m0/s1 |
| InChIKey | YCPSUFZCDCKYCS-HNMVYKBLSA-N |
| XLogP | -5.88 |
| TPSA | 856.82 Ų |
| H-Bond Donors | 32 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 72 |
| Heavy Atoms | 159 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2284.77 |
| LogP ≤ 5 | -5.88 |
| H-Bond Donors ≤ 5 | 32 |
| 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': 'thiol_2', 'substructure': 'N/A'} |
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