Name: 4-{[(5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38R)-5-(4-aminobutyl)-20,23-bis[(2S)-butan-2-yl]-38-carbamoyl-14-(2-carbamoylethyl)-11-(carboxymethyl)-26-[(4-hydroxyphenyl)methyl]-29-(isoquinolin-7-ylmethyl)-8-(2-methoxyethyl)-4,7,13,28,37-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-35-[(6-phenylpyridin-3-yl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclononatriacontan-17-yl]methyl}benzoic acid
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HIT ID:HIT219250751
Cas No:3066113-41-2
常用名:4-{[(5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38R)-5-(4-aminobutyl)-20,23-bis[(2S)-butan-2-yl]-38-carbamoyl-14-(2-carbamoylethyl)-11-(carboxymethyl)-26-[(4-hydroxyphenyl)methyl]-29-(isoquinolin-7-ylmethyl)-8-(2-methoxyethyl)-4,7,13,28,37-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-35-[(6-phenylpyridin-3-yl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclononatriacontan-17-yl]methyl}benzoic acid
常用名:4-{[(5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38R)-5-(4-aminobutyl)-20,23-bis[(2S)-butan-2-yl]-38-carbamoyl-14-(2-carbamoylethyl)-11-(carboxymethyl)-26-[(4-hydroxyphenyl)methyl]-29-(isoquinolin-7-ylmethyl)-8-(2-methoxyethyl)-4,7,13,28,37-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-35-[(6-phenylpyridin-3-yl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclononatriacontan-17-yl]methyl}benzoic acid
IUPAC:4-{[(5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38R)-5-(4-aminobutyl)-20,23-bis[(2S)-butan-2-yl]-38-carbamoyl-14-(2-carbamoylethyl)-11-(carboxymethyl)-26-[(4-hydroxyphenyl)methyl]-29-[(isoquinolin-7-yl)methyl]-8-(2-methoxyethyl)-4,7,13,28,37-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-35-[(6-phenylpyridin-3-yl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclononatriacontan-17-yl]methyl}benzoic acid
IUPAC:4-{[(5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38R)-5-(4-aminobutyl)-20,23-bis[(2S)-butan-2-yl]-38-carbamoyl-14-(2-carbamoylethyl)-11-(carboxymethyl)-26-[(4-hydroxyphenyl)methyl]-29-[(isoquinolin-7-yl)methyl]-8-(2-methoxyethyl)-4,7,13,28,37-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-35-[(6-phenylpyridin-3-yl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclononatriacontan-17-yl]methyl}benzoic acid
InChI key:PYMAEUAJSNRIPO-XLEDTRRYSA-N

分子式:C89H117N17O20S
分子量:1777.07
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@H](Cc2ccc(cc2)C(O)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCOC)N(C)C(=O)[C@H](CCCCN)N(C)C(=O)CSC[C@H](N(C)C(=O)[C@H](Cc2ccc(nc2)-c2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccncc3c2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@]([H])(NC1=O)[C@@H](C)CC)C(N)=O)[C@@H](C)CC
SMILES:[H][C@]1(NC(=O)[C@H](Cc2ccc(cc2)C(O)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCOC)N(C)C(=O)[C@H](CCCCN)N(C)C(=O)CSC[C@H](N(C)C(=O)[C@H](Cc2ccc(nc2)-c2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccncc3c2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@]([H])(NC1=O)[C@@H](C)CC)C(N)=O)[C@@H](C)CC

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