Name: E-76
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218850298
Cas No:
常用名:E-76
IUPAC:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-3,12-bis(3-carbamimidamidopropyl)-9,29,32-tris(carboxymethyl)-26-[(2S)-2-[(2S)-2-acetamidopropanamido]-4-methylpentanamido]-18-[(4-hydroxyphenyl)methyl]-15-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,27,30,33-decaoxo-6-(propan-2-yl)-tetratriacontahydro-1H-pyrrolo[2,1-y]1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-21-yl]formamido}-4-carbamoylbutanamido]-3-phenylpropanamido]-3-methylbutanamido]-4-[(carbamoylmethyl)carbamoyl]butanoic acid
IUPAC:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-3,12-bis(3-carbamimidamidopropyl)-9,29,32-tris(carboxymethyl)-26-[(2S)-2-[(2S)-2-acetamidopropanamido]-4-methylpentanamido]-18-[(4-hydroxyphenyl)methyl]-15-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,27,30,33-decaoxo-6-(propan-2-yl)-tetratriacontahydro-1H-pyrrolo[2,1-y]1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-21-yl]formamido}-4-carbamoylbutanamido]-3-phenylpropanamido]-3-methylbutanamido]-4-[(carbamoylmethyl)carbamoyl]butanoic acid
InChI key:IIZLCMCPDOZBBI-QEFHPJJMSA-N

分子式:C97H139N27O29S2
分子量:2211.46
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)C[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)C(NC(=O)[C@H](CCCNC(N)=N)NC(=O)C2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC1=O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O
SMILES:CC(C)C[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)C(NC(=O)[C@H](CCCNC(N)=N)NC(=O)C2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC1=O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O

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