HIT ID: HIT218833003

Cas No:

分子式: C145H248N50O44S4

分子量: 3524.13

常用名: acetic acid; nesiritide, Nesiritide acetate

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(4R,10S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,49S,52R)-52-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxypropanamido]acetamido}-40-(4-aminobutyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,43-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,19,22,25-tetrakis(hydroxymethyl)-10-(2-methylpropyl)-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl]formamido}hexanamido]-3-methylbutanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanoic acid; acetic acid

SMILES: CC(O)=O.[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)C)[C@@H](C)CC

InChI key: MQTZDMHTOBHREX-INJFIXSDSA-N