Name: MC4-NN2-0453
Rating: 5 (10 reviews)

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HIT ID:HIT220773366
Cas No:1228015-10-8
常用名:MC4-NN2-0453
IUPAC:2-[({[(2S)-2-{[(1S)-1-{[(3R,6S,9S,12S,21S,25R,26aS)-3-benzyl-6-(3-carbamimidamidopropyl)-12-carbamoyl-25-hydroxy-9-[(1H-indol-3-yl)methyl]-1,4,7,10,18,22-hexaoxo-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,19-hexaazacyclotetracosan-21-yl]carbamoyl}pentyl]carbamoyl}-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-3-hydroxy-2-{2-[2-(2-{2-[16-(1H-1,2,3,4-tetrazol-5-yl)hexadecanamido]ethoxy}ethoxy)acetamido]acetamido}propanamido]butanamido]-3-(1H-imidazol-5-yl)propanamido]ethyl]carbamoyl}methyl)(carboxymethyl)amino]acetic acid
IUPAC:2-[({[(2S)-2-{[(1S)-1-{[(3R,6S,9S,12S,21S,25R,26aS)-3-benzyl-6-(3-carbamimidamidopropyl)-12-carbamoyl-25-hydroxy-9-[(1H-indol-3-yl)methyl]-1,4,7,10,18,22-hexaoxo-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,19-hexaazacyclotetracosan-21-yl]carbamoyl}pentyl]carbamoyl}-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-3-hydroxy-2-{2-[2-(2-{2-[16-(1H-1,2,3,4-tetrazol-5-yl)hexadecanamido]ethoxy}ethoxy)acetamido]acetamido}propanamido]butanamido]-3-(1H-imidazol-5-yl)propanamido]ethyl]carbamoyl}methyl)(carboxymethyl)amino]acetic acid
InChI key:InChIKey=BGQGGVJRXUWNNU-UVBMYVOISA-N

分子式:C96H146N28O25
分子量:2092.395
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@@H](O)CN1C(=O)[C@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC2=O)C(N)=O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CNC(=O)CN(CC(O)=O)CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1
SMILES:[H][C@@]12C[C@@H](O)CN1C(=O)[C@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC2=O)C(N)=O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CNC(=O)CN(CC(O)=O)CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1

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