Name: KRpep-2d
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218850921
Cas No:2098181-84-9
常用名:KRpep-2d
IUPAC:2-[(3R,8R,11S,14S,20S,23S,26S,29S,32S,35S)-29-[(2S)-butan-2-yl]-8-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-3-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]pentanamido]pentanamido]pentanamido]-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-(propan-2-yl)-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decaazatricyclo[36.3.0.0^{14,18}]hentetracontan-20-yl]acetic acid
IUPAC:2-[(3R,8R,11S,14S,20S,23S,26S,29S,32S,35S)-29-[(2S)-butan-2-yl]-8-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-3-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]pentanamido]pentanamido]pentanamido]-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-(propan-2-yl)-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decaazatricyclo[36.3.0.0^{14,18}]hentetracontan-20-yl]acetic acid
InChI key:SVUZBYDIXUMDGY-CFABGCECSA-N

分子式:C108H182N44O25S2
分子量:2561.05
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)[C@@H](C)CC
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC2=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)[C@@H](C)CC

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