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HIT218698457
  • HIT ID:HIT218698457
  • Cas No:277748-59-1
  • Common Name:(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
    Common Name:(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
  • 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
    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
  • InChI key:HNXKIUNKLZATRP-ZLORDHBNSA-N
  • Molecular Formula:C87H145N41O32S2
  • Molecular Weight:2341.49
  • Hydrogen Bond Donor (HBD):
  • Hydrogen Bond Acceptor (HBA):
  • LogP:
  • 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
    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
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