HIT ID: HIT212718864
Cas No: 673478-49-4
分子式: C47H76N16O13
分子量: 1073.224
常用名: Elpamotide
氢键受体数 (HBA): 20
氢键供体数 (HBD): 17
LogP: -8.509802
IUPAC: (2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]acetamido}-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid
IUPAC: (2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]acetamido}-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(O)=O
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(O)=O
InChI key: ZAJHBCDPAUKEPU-GIKXZWSFSA-N
