Name: BMS-986189
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218847575
Cas No:1629665-96-8
常用名:BMS-986189
IUPAC:2-(3-{[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-15-(carbamoylmethyl)-27-[(carbamoylmethyl)carbamoyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-[(1H-indol-3-yl)methyl]-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecaazatricyclo[46.3.0.0^{9,13}]henpentacontan-39-yl]methyl}-1H-indol-1-yl)acetic acid
IUPAC:2-(3-{[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-15-(carbamoylmethyl)-27-[(carbamoylmethyl)carbamoyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-[(1H-indol-3-yl)methyl]-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecaazatricyclo[46.3.0.0^{9,13}]henpentacontan-39-yl]methyl}-1H-indol-1-yl)acetic acid
InChI key:RHPNSCBSKKTHPG-UHADKVPGSA-N

分子式:C91H131N21O21S
分子量:1887.24
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc1cn(CC(O)=O)c3ccccc13)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@]1([H])C[C@@H](O)CN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC2=O)C(=O)NCC(N)=O
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc1cn(CC(O)=O)c3ccccc13)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@]1([H])C[C@@H](O)CN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC2=O)C(=O)NCC(N)=O

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