Name: JAG-1, scrambled TFA(402941-23-5 free base)
Rating: 5 (10 reviews)

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HIT ID:HIT212661487
Cas No:
常用名:JAG-1, scrambled TFA(402941-23-5 free base)
常用名:JAG-1, scrambled TFA(402941-23-5 free base)
IUPAC:(3S)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-{[(2S)-1-{2-[(2R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]acetyl}pyrrolidin-2-yl]formamido}propanoic acid; trifluoroacetic acid
IUPAC:(3S)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-{[(2S)-1-{2-[(2R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]acetyl}pyrrolidin-2-yl]formamido}propanoic acid; trifluoroacetic acid
InChI key:AANBPLAOWFGJOZ-MMDJUMSWSA-N

分子式:C95H128F3N25O28S3
分子量:2221.39
氢键供体数 (HBD):33
氢键受体数 (HBA):34
LogP:-12.9369135
SMILES:OC(=O)C(F)(F)F.NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
SMILES:OC(=O)C(F)(F)F.NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(O)=O

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