Name: Rimtoregtide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT214983400
Cas No:2251722-35-5
常用名:Rimtoregtide
IUPAC:(3S)-4-[(2S)-2-{[(1S)-1-{[(1S)-1-[({[(1S,2R)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-acetamido-3-methylpentanamido]acetamido}-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-oxobutanoic acid
IUPAC:(3S)-4-[(2S)-2-{[(1S)-1-{[(1S)-1-[({[(1S,2R)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-acetamido-3-methylpentanamido]acetamido}-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-oxobutanoic acid
InChI key:PAVULCXCHYUXAY-NTUCKVCISA-N

分子式:C65H101N19O22
分子量:1500.634
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(O)=O
SMILES:CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(O)=O

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