Name: Cyclo(RGDyK) trifluoroacetate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212037543
Cas No:250612-42-1
常用名:Cyclo(RGDyK) trifluoroacetate
别名:Cyclo(RGDyK)
IUPAC:2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid; bis(trifluoroacetic acid)
IUPAC:2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid; bis(trifluoroacetic acid)
InChI key:CDDUWKKOPQABPG-TVSMIREGSA-N

分子式:C31H43F6N9O12
分子量:847.726
氢键供体数 (HBD):11
氢键受体数 (HBA):12
LogP:-6.343636
SMILES:OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
SMILES:OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O

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