Name: LE 28
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT217585088
Cas No:1416080-97-1
常用名:LE 28
IUPAC:1-(5-{[(2S)-1-[(2S)-2-{[(2S)-4-[4-({3-[(1-{2-[3,6-bis(2,3-dihydro-1H-indol-1-yl)-10lambda4-xanthen-10-ylium-9-yl]benzenesulfonyl}piperidin-4-yl)formamido]propyl}carbamoyl)-2,6-dimethylbenzoyloxy]-1-carboxy-3-oxobutan-2-yl]carbamoyl}pyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]carbamoyl}pentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
IUPAC:1-(5-{[(2S)-1-[(2S)-2-{[(2S)-4-[4-({3-[(1-{2-[3,6-bis(2,3-dihydro-1H-indol-1-yl)-10lambda4-xanthen-10-ylium-9-yl]benzenesulfonyl}piperidin-4-yl)formamido]propyl}carbamoyl)-2,6-dimethylbenzoyloxy]-1-carboxy-3-oxobutan-2-yl]carbamoyl}pyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]carbamoyl}pentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
InChI key:NBKLIRAPFKTQDD-IYUQAZOKSA-O

分子式:C102H111N10O21S3
分子量:1909.24
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c3c(C)cc(cc3C)C(=O)NCCCNC(=O)C3CCN(CC3)S(=O)(=O)c3ccccc3-c3c4ccc(cc4[o+]c4cc(ccc34)N3CCc4ccccc34)N3CCc4ccccc34)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O
SMILES:CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c3c(C)cc(cc3C)C(=O)NCCCNC(=O)C3CCN(CC3)S(=O)(=O)c3ccccc3-c3c4ccc(cc4[o+]c4cc(ccc34)N3CCc4ccccc34)N3CCc4ccccc34)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O

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