Motixafortide TFA(664334-36-5,Free)
HIT212654017
sdf文件结构编辑类似物检索
HIT ID: HIT212654017
Cas No: T14665L
分子式: C99H145F4N33O21S2
分子量: 2273.57
常用名: Motixafortide TFA(664334-36-5,Free)
常用名: Motixafortide TFA(664334-36-5,Free)
氢键受体数 (HBA): 33
氢键供体数 (HBD): 34
LogP: -8.363992
IUPAC: (2S)-N-[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12R,17R,20S,23S,26S,29S,34aS)-26,29-bis(4-aminobutyl)-12-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-6-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-3,20-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,18,21,24,27,30-nonaoxo-dotriacontahydropyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-17-yl]carbamoyl}-2-(naphthalen-2-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]-5-carbamimidamido-2-[(4-fluorophenyl)formamido]pentanamide; trifluoroacetic acid
IUPAC: (2S)-N-[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12R,17R,20S,23S,26S,29S,34aS)-26,29-bis(4-aminobutyl)-12-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-6-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-3,20-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,18,21,24,27,30-nonaoxo-dotriacontahydropyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-17-yl]carbamoyl}-2-(naphthalen-2-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]-5-carbamimidamido-2-[(4-fluorophenyl)formamido]pentanamide; trifluoroacetic acid
SMILES: OC(=O)C(F)(F)F.NCCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(F)cc1
SMILES: OC(=O)C(F)(F)F.NCCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(F)cc1
InChI key: RDAPNCHBYMRNBG-WBHJIEKRSA-N
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