Name: PSMA I&T
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214983397
Cas No:2192281-54-0
常用名:PSMA I&T
IUPAC:(2S)-2-({[(1S)-1-carboxy-5-(7-{[(5R)-5-carboxy-5-[(2R)-2-[(2R)-2-{4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]butanamido}-3-(4-hydroxy-3-iodophenyl)propanamido]-3-phenylpropanamido]pentyl]carbamoyl}heptanamido)pentyl]carbamoyl}amino)pentanedioic acid
IUPAC:(2S)-2-({[(1S)-1-carboxy-5-(7-{[(5R)-5-carboxy-5-[(2R)-2-[(2R)-2-{4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]butanamido}-3-(4-hydroxy-3-iodophenyl)propanamido]-3-phenylpropanamido]pentyl]carbamoyl}heptanamido)pentyl]carbamoyl}amino)pentanedioic acid
InChI key:HPLNQICCRXHOIA-IEHTVPKNSA-N

分子式:C63H92IN11O23
分子量:1498.387
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)c(I)c1)NC(=O)CCC(N1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(O)=O)C(O)=O)C(O)=O
SMILES:OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)c(I)c1)NC(=O)CCC(N1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(O)=O)C(O)=O)C(O)=O

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