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HIT217583165
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HIT217583165
  • HIT ID:HIT217583165
  • Cas No:2679821-39-5
  • 常用名:{4-[(2S)-2-[(2S)-2-{1-[3-(2,5-dioxopyrrol-1-yl)propanamido]-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amido}-3-methylbutanamido]propanamido]phenyl}methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
    常用名:{4-[(2S)-2-[(2S)-2-{1-[3-(2,5-dioxopyrrol-1-yl)propanamido]-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amido}-3-methylbutanamido]propanamido]phenyl}methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
  • IUPAC:{4-[(2S)-2-[(2S)-2-{1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amido}-3-methylbutanamido]propanamido]phenyl}methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
    IUPAC:{4-[(2S)-2-[(2S)-2-{1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amido}-3-methylbutanamido]propanamido]phenyl}methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
  • InChI key:KMNDIRZLBCQRRP-MZMRBSGUSA-N
  • 分子式:C66H85FN8O20
  • 分子量:1329.44
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OCc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)C(C)C)cc6)c(c3Cn1c2=O)c45
    SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OCc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)C(C)C)cc6)c(c3Cn1c2=O)c45
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