HIT ID: HIT218698007

Cas No: 137181-56-7

分子式: C85H144N26O28S

分子量: 2010.3

常用名: (2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]butanedioic acid, Systemin, 系统素

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]butanedioic acid

SMILES: CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI key: LWKMQFABIRSLII-MGZLOUMQSA-N