Name: 3BP-3940
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT218847232
Cas No:2803421-14-7
常用名:3BP-3940
IUPAC:(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-5-[(butylcarbamoyl)amino]-23-(2-carbamoylethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-{[(2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}ethyl)sulfanyl]methyl}-3,31-dithia-7,13,19,22,25,28-hexaazatetracyclo[31.3.1.0^{7,11}.0^{13,17}]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
IUPAC:(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-5-[(butylcarbamoyl)amino]-23-(2-carbamoylethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-{[(2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}ethyl)sulfanyl]methyl}-3,31-dithia-7,13,19,22,25,28-hexaazatetracyclo[31.3.1.0^{7,11}.0^{13,17}]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
InChI key:YIDMKSPNGLLPRM-YRXFYUGDSA-N

分子式:C66H98N14O18S3
分子量:1471.77
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CSCc1cc(CSCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)cc(CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(O)=O)c1)NC(=O)NCCCC
SMILES:[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CSCc1cc(CSCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)cc(CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(O)=O)c1)NC(=O)NCCCC

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