HIT ID: HIT218698457

Cas No: 277748-59-1

分子式: C87H145N41O32S2

分子量: 2341.49

常用名: (2S)-2-{2-[(2S)-2-[(2S)-2-(2-{[(4R,7S,13S,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-[(2S)-2-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanamido]-4-carbamoylbutanamido]-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-37-(2-carbamoylethyl)-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(3H-imidazol-4-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaazacyclotetratetracontan-4-yl]formamido}acetamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido]acetamido}-3-hydroxypropanoic acid, CCP peptide

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (2S)-2-{2-[(2S)-2-[(2S)-2-(2-{[(4R,7S,13S,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-37-(2-carbamoylethyl)-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-[(1H-imidazol-5-yl)methyl]-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaazacyclotetratetracontan-4-yl]formamido}acetamido)-5-carbamimidamidopentanamido]-3-hydroxypropanamido]acetamido}-3-hydroxypropanoic acid

SMILES: [H][C@]1(NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=O)NC1=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O

InChI key: HNXKIUNKLZATRP-ZLORDHBNSA-N