Name: Ramorelix
Rating: 5 (10 reviews)

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HIT ID:HIT212711310
Cas No:127932-90-5
常用名:Ramorelix
别名:HOE-013, HOE013, HOE 013
IUPAC:(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}propanamido]-4-methylpentanamido]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide
IUPAC:(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}propanamido]-4-methylpentanamido]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide
InChI key:WDYSQADGBBEGRQ-APSDYLPASA-N

分子式:C74H95ClN16O18
分子量:1532.12
氢键供体数 (HBD):20
氢键受体数 (HBA):21
LogP:-1.7665277
SMILES:CC(C)C[C@H](NC(=O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
SMILES:CC(C)C[C@H](NC(=O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O

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