Name: AOD9604 acetate(221231-10-3 free base)
Rating: 5 (10 reviews)

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HIT ID:HIT212661574
Cas No:
常用名:AOD9604 acetate(221231-10-3 free base)
常用名:AOD9604 acetate(221231-10-3 free base)
别名:AOD-9604 acetate, AOD9604 acetate, AOD 9604 acetate
别名:AOD-9604 acetate, AOD9604 acetate, AOD 9604 acetate
IUPAC:(2S)-2-(2-{[(4R,7S,13S,16S,19S,22S,25R)-25-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-22-(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-7,19-bis(hydroxymethyl)-6,9,12,15,18,21,24-heptaoxo-16-(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl]formamido}acetamido)-3-phenylpropanoic acid; acetic acid
IUPAC:(2S)-2-(2-{[(4R,7S,13S,16S,19S,22S,25R)-25-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-22-(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-7,19-bis(hydroxymethyl)-6,9,12,15,18,21,24-heptaoxo-16-(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl]formamido}acetamido)-3-phenylpropanoic acid; acetic acid
InChI key:UABQRJZABFFQRR-POIUXWJLSA-N

分子式:C80H127N23O25S2
分子量:1875.15
氢键供体数 (HBD):28
氢键受体数 (HBA):30
LogP:-11.468324
SMILES:CC(O)=O.CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O
SMILES:CC(O)=O.CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O

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