Tertiapin-Q acetate | Tertiapin-Q acetate(910044-56-3 Free base)

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sdf 文件

结构编辑

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HIT ID:HIT218839884
Cas No:
常用名:Tertiapin-Q acetate
别名:Tertiapin-Q acetate(910044-56-3 Free base)
别名:Tertiapin-Q acetate(910044-56-3 Free base)
IUPAC:(2S)-6-amino-N-[(1S)-5-amino-1-carbamoylpentyl]-2-(2-{[(1R,4S,7S,10S,16S,19S,22S,25S,28S,31R,36R,39S,42S,45S,52R,55S)-39,42-bis(4-aminobutyl)-52-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-16,19,22-tris[(2S)-butan-2-yl]-25-(3-carbamimidamidopropyl)-4-(2-carbamoylethyl)-28,55-bis(carbamoylmethyl)-7-[(1H-imidazol-5-yl)methyl]-45-[(1H-indol-3-yl)methyl]-3,6,9,15,18,21,24,27,30,38,41,44,47,53,56-pentadecaoxo-33,34,49,50-tetrathia-2,5,8,14,17,20,23,26,29,37,40,43,46,54,57-pentadecaazatricyclo[29.16.10.0^{10,14}]heptapentacontan-36-yl]formamido}acetamido)hexanamide; acetic acid
IUPAC:(2S)-6-amino-N-[(1S)-5-amino-1-carbamoylpentyl]-2-(2-{[(1R,4S,7S,10S,16S,19S,22S,25S,28S,31R,36R,39S,42S,45S,52R,55S)-39,42-bis(4-aminobutyl)-52-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-16,19,22-tris[(2S)-butan-2-yl]-25-(3-carbamimidamidopropyl)-4-(2-carbamoylethyl)-28,55-bis(carbamoylmethyl)-7-[(1H-imidazol-5-yl)methyl]-45-[(1H-indol-3-yl)methyl]-3,6,9,15,18,21,24,27,30,38,41,44,47,53,56-pentadecaoxo-33,34,49,50-tetrathia-2,5,8,14,17,20,23,26,29,37,40,43,46,54,57-pentadecaazatricyclo[29.16.10.0^{10,14}]heptapentacontan-36-yl]formamido}acetamido)hexanamide; acetic acid
InChI key:ZCQLPUKEEOUTBT-HXJUINDNSA-N

分子式:C108H179N35O26S4
分子量:2512.08
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.[H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC2=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
SMILES:CC(O)=O.[H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC2=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC

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