Name: Urcosimod
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220773120
Cas No:1610366-43-2
常用名:Urcosimod
别名:OK 101
IUPAC:(2S)-2-{[(3S)-2-[(2R)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2R)-2-{2-[2-(1-hexadecanamido-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amido)acetamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]butanamido]-3-phenylpropanamido]propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}-3-hydroxypropanoic acid
IUPAC:(2S)-2-{[(3S)-2-[(2R)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2R)-2-{2-[2-(1-hexadecanamido-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amido)acetamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]butanamido]-3-phenylpropanamido]propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}-3-hydroxypropanoic acid
InChI key:InChIKey=ZTHJLYVWKNLZAD-QZPNKMJMSA-N

分子式:C101H152N14O27
分子量:1994.398
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(O)=O
SMILES:CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(O)=O

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