Aprotinin
HIT212657733
sdf文件结构编辑类似物检索
HIT ID: HIT212657733
Cas No: 9087-70-1
分子式: C284H432N84O79S7
分子量: 6511.51
常用名: Aprotinin
氢键受体数 (HBA): 102
氢键供体数 (HBD): 93
LogP: -35.641747
IUPAC: 3-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-[(2-phenyl-1-{[69,84,129,162-tetrakis(4-aminobutyl)-72,108,141-tribenzyl-150,153-bis(butan-2-yl)-48,81,90,147,156-pentakis(3-carbamimidamidopropyl)-114-(2-carbamoylethyl)-75,78,135-tris(carbamoylmethyl)-31,60-bis(2-carboxyethyl)-42-{[({[(1-carboxyethyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-57-(carboxymethyl)-13,45,111-tris(1-hydroxyethyl)-66-(hydroxymethyl)-16,102,138,144-tetrakis[(4-hydroxyphenyl)methyl]-63,87,126,132,159-pentamethyl-34,120-bis(2-methylpropyl)-51-[2-(methylsulfanyl)ethyl]-3,9,12,15,18,24,30,33,36,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107,110,113,116,119,122,125,128,131,134,137,140,143,146,149,152,155,158,161,164-pentacontaoxo-105-(propan-2-yl)-39,40,166,167,170,171-hexathia-2,8,11,14,17,23,29,32,35,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97,100,103,106,109,112,115,118,121,124,127,130,133,136,139,142,145,148,151,154,157,160,163-pentacontaazahexacyclo[91.71.4.4^{54,117}.0^{4,8}.0^{19,23}.0^{25,29}]172n-37-yl]carbamoyl}ethyl)carbamoyl]propanoic acid
IUPAC: 3-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-[(2-phenyl-1-{[69,84,129,162-tetrakis(4-aminobutyl)-72,108,141-tribenzyl-150,153-bis(butan-2-yl)-48,81,90,147,156-pentakis(3-carbamimidamidopropyl)-114-(2-carbamoylethyl)-75,78,135-tris(carbamoylmethyl)-31,60-bis(2-carboxyethyl)-42-{[({[(1-carboxyethyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-57-(carboxymethyl)-13,45,111-tris(1-hydroxyethyl)-66-(hydroxymethyl)-16,102,138,144-tetrakis[(4-hydroxyphenyl)methyl]-63,87,126,132,159-pentamethyl-34,120-bis(2-methylpropyl)-51-[2-(methylsulfanyl)ethyl]-3,9,12,15,18,24,30,33,36,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107,110,113,116,119,122,125,128,131,134,137,140,143,146,149,152,155,158,161,164-pentacontaoxo-105-(propan-2-yl)-39,40,166,167,170,171-hexathia-2,8,11,14,17,23,29,32,35,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97,100,103,106,109,112,115,118,121,124,127,130,133,136,139,142,145,148,151,154,157,160,163-pentacontaazahexacyclo[91.71.4.4^{54,117}.0^{4,8}.0^{19,23}.0^{25,29}]172n-37-yl]carbamoyl}ethyl)carbamoyl]propanoic acid
SMILES: CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C2CSSCC3NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(O)cc4)NC(=O)C(NC(=O)C(Cc4ccccc4)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CSSCC(NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC3=O)C(=O)NC(CCSC)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)O)C(=O)NC(CSSCC(NC(=O)C(Cc3ccccc3)NC(=O)C(CC(O)=O)NC(=O)C3CCCN3C(=O)C(N)CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(C)O)C(=O)NCC(=O)N3CCCC3C(=O)N2)C(=O)NCC(=O)NCC(=O)NC(C)C(O)=O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=N)NC(=O)C(NC1=O)C(C)CC)C(C)O)C(C)C
SMILES: CCC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C2CSSCC3NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(O)cc4)NC(=O)C(NC(=O)C(Cc4ccccc4)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CSSCC(NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC3=O)C(=O)NC(CCSC)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)O)C(=O)NC(CSSCC(NC(=O)C(Cc3ccccc3)NC(=O)C(CC(O)=O)NC(=O)C3CCCN3C(=O)C(N)CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(C)O)C(=O)NCC(=O)N3CCCC3C(=O)N2)C(=O)NCC(=O)NCC(=O)NC(C)C(O)=O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=N)NC(=O)C(NC1=O)C(C)CC)C(C)O)C(C)C
InChI key: ZPNFWUPYTFPOJU-UHFFFAOYSA-N
共显示1个结果
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