Name: Talogreptide mesaroxetan
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218887469
Cas No:1801418-23-4
常用名:Talogreptide mesaroxetan
IUPAC:(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2S,3S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-2-hydroxy-5-methylhexan-3-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-{1-[4-({8-methyl-3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosan-1-yl}carbamoyl)butanamido]-3,6,9,12-tetraoxapentadecan-15-amido}-3-phenylpropanamido]pentanediamide
IUPAC:(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2S,3S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-2-hydroxy-5-methylhexan-3-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-{1-[4-({8-methyl-3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosan-1-yl}carbamoyl)butanamido]-3,6,9,12-tetraoxapentadecan-15-amido}-3-phenylpropanamido]pentanediamide
InChI key:SPYWMRXLJVOTHY-RZLLKRBWSA-N

分子式:C86H140N22O18
分子量:1770.202
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC(=O)NC12CNCCNCC(C)(CNCCNC1)CNCCNC2)C(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O
SMILES:CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC(=O)NC12CNCCNCC(C)(CNCCNC1)CNCCNC2)C(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O

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