Name: P110 TFA
Rating: 5 (10 reviews)

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HIT ID:HIT212653971
Cas No:
常用名:P110 TFA
IUPAC:(3S)-3-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-carbamimidamidopentanamido]hexanamido]hexanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]acetamido}acetamido)-3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-carbamoyl-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid; trifluoroacetic acid
IUPAC:(3S)-3-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-carbamimidamidopentanamido]hexanamido]hexanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]acetamido}acetamido)-3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-carbamoyl-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid; trifluoroacetic acid
InChI key:CIVMOPZZMWNWNB-AUKHCSASSA-N

分子式:C102H180F3N45O27
分子量:2525.845
氢键供体数 (HBD):47
氢键受体数 (HBA):49
LogP:-21.319937
SMILES:OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CO)C(N)=O
SMILES:OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CO)C(N)=O

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