Name: Bivalirudin TFA
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT212035371
Cas No:1191386-55-6
常用名:Bivalirudin TFA
IUPAC:4-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}acetamido)acetamido]acetamido}acetamido)-3-carbamoylpropanamido]acetamido}-3-carboxypropanamido)-3-phenylpropanamido]-4-[(3-carboxy-1-{[(2S)-1-{2-[(3-carboxy-1-{[3-carboxy-1-({1-[(1-carboxy-3-methylbutyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)propyl]carbamoyl}propyl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxopentan-2-yl]carbamoyl}propyl)carbamoyl]butanoic acid
IUPAC:4-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}acetamido)acetamido]acetamido}acetamido)-3-carbamoylpropanamido]acetamido}-3-carboxypropanamido)-3-phenylpropanamido]-4-[(3-carboxy-1-{[(2S)-1-{2-[(3-carboxy-1-{[3-carboxy-1-({1-[(1-carboxy-3-methylbutyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)propyl]carbamoyl}propyl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxopentan-2-yl]carbamoyl}propyl)carbamoyl]butanoic acid
InChI key:OIRCOABEOLEUMC-ONGBENNUSA-N

分子式:C98H138N24O33
分子量:2180.317
氢键供体数 (HBD):28
氢键受体数 (HBA):37
LogP:-14.345512
SMILES:CCC(C)[C@H](NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(O)=O
SMILES:CCC(C)[C@H](NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(O)=O

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