Name: Val-Cit-PABC-Ahx-May
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218849283
Cas No:2126749-74-2
常用名:Val-Cit-PABC-Ahx-May
IUPAC:(1S,2R,3S,5S,6S,16Z,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-(6-{[({4-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methoxy)carbonyl]amino}-N-methylhexanamido)propanoate
IUPAC:(1S,2R,3S,5S,6S,16Z,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-(6-{[({4-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methoxy)carbonyl]amino}-N-methylhexanamido)propanoate
InChI key:KLTPNJRPYDFXPH-KVMWUCAPSA-N

分子式:C57H82ClN9O15
分子量:1168.78
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCCCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1
SMILES:[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCCCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1

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