Name: Mibenratide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219572767
Cas No:1239011-83-6
常用名:Mibenratide
IUPAC:3-[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R,40S,43S,49S,52S,55S)-40-(4-aminobutyl)-28-benzyl-4,7-bis(3-carbamimidamidopropyl)-22-(2-carbamoylethyl)-52-(carbamoylmethyl)-16,31,49-tris(carboxymethyl)-34-(hydroxymethyl)-55-[(4-hydroxyphenyl)methyl]-10,19-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57-octadecaoxo-25-(propan-2-yl)-59,60-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56-octadecaazatricyclo[35.20.4.0^{43,47}]henhexacontan-13-yl]propanoic acid
IUPAC:3-[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R,40S,43S,49S,52S,55S)-40-(4-aminobutyl)-28-benzyl-4,7-bis(3-carbamimidamidopropyl)-22-(2-carbamoylethyl)-52-(carbamoylmethyl)-16,31,49-tris(carboxymethyl)-34-(hydroxymethyl)-55-[(4-hydroxyphenyl)methyl]-10,19-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57-octadecaoxo-25-(propan-2-yl)-59,60-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56-octadecaazatricyclo[35.20.4.0^{43,47}]henhexacontan-13-yl]propanoic acid
InChI key:CQXYENUJCPYPTI-LZUXSVOASA-N

分子式:C87H129N27O30S2
分子量:2097.27
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N2
SMILES:CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N2

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