POT-4 acetate | AnyMole

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HIT ID:HIT214436245
Cas No:
常用名:POT-4 acetate
IUPAC:2-[(4R,7S,10S,13S,19S,22R,25S,28S,31S,34R)-7-(3-carbamimidamidopropyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-25-(2-carbamoylethyl)-34-[(2S,3S)-2-acetamido-3-methylpentanamido]-10-[(1H-imidazol-5-yl)methyl]-19-[(1H-indol-3-yl)methyl]-13-methyl-28-[(1-methyl-1H-indol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-31-(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-22-yl]acetic acid; acetic acid
IUPAC:2-[(4R,7S,10S,13S,19S,22R,25S,28S,31S,34R)-7-(3-carbamimidamidopropyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-25-(2-carbamoylethyl)-34-[(2S,3S)-2-acetamido-3-methylpentanamido]-10-[(1H-imidazol-5-yl)methyl]-19-[(1H-indol-3-yl)methyl]-13-methyl-28-[(1-methyl-1H-indol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-31-(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-22-yl]acetic acid; acetic acid
InChI key:HAVYIMAILZLNBU-GIXHJPKESA-N

分子式:C74H106N22O20S2
分子量:1687.92
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.[H][C@@]1(CCCNC(N)=N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(C)C
SMILES:CC(O)=O.[H][C@@]1(CCCNC(N)=N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(C)C

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