Name: Polyphemusin II
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219251118
Cas No:125139-68-6
常用名:Polyphemusin II
IUPAC:(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-N-[(1S)-1-{[(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-21,39-bis(4-aminobutyl)-10,33-dibenzyl-18-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-7,24-bis(3-carbamimidamidopropyl)-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-(propan-2-yl)-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecaazabicyclo[28.14.4]octatetracontan-13-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-5-carbamimidamidopentanamide
IUPAC:(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-N-[(1S)-1-{[(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-21,39-bis(4-aminobutyl)-10,33-dibenzyl-18-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-7,24-bis(3-carbamimidamidopropyl)-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-(propan-2-yl)-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecaazabicyclo[28.14.4]octatetracontan-13-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-5-carbamimidamidopentanamide
InChI key:NAHBVNMACPIHAH-HLICZWCASA-N

分子式:C108H161N37O20S4
分子量:2425.96
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
SMILES:[H][C@]12CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2

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