HIT ID: HIT219586715
Cas No: 220846-75-3
分子式: C56H66N10O23
分子量: 1247.191
常用名: (Z-Asp-Glu-Val-Asp)2-Rh110
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (4S)-4-[(2S)-2-amino-3-carboxypropanamido]-4-{[(1S)-1-{[(1S)-1-({6'-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-carboxypropanamido]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl}carbamoyl)-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid
IUPAC: (4S)-4-[(2S)-2-amino-3-carboxypropanamido]-4-{[(1S)-1-{[(1S)-1-({6'-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-carboxypropanamido]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl}carbamoyl)-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid
SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)Nc1ccc2c(Oc3cc(NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)ccc3C22OC(=O)c3ccccc23)c1
SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)Nc1ccc2c(Oc3cc(NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)ccc3C22OC(=O)c3ccccc23)c1
InChI key: NBDFNNHYGGESSN-DFRKUSGVSA-N
