PYX 1 | PYX-1 | PYX1 | CAS 140842-17-7

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HIT ID:HIT212719006
Cas No:140842-17-7
常用名:PYX 1
别名:PYX-1, PYX1
IUPAC:(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-2-[(2S)-5-carbamimidamido-2-[(2R,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S,3S)-2-[(2S)-3-{3-[(2,6-dichlorophenyl)methyl]-4-hydroxyphenyl}-2-acetamidopropanamido]-3-methylpentanamido]propanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]pentanamido]pentanediamide
IUPAC:(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-2-[(2S)-5-carbamimidamido-2-[(2R,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S,3S)-2-[(2S)-3-{3-[(2,6-dichlorophenyl)methyl]-4-hydroxyphenyl}-2-acetamidopropanamido]-3-methylpentanamido]propanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]pentanamido]pentanediamide
InChI key:LNUMCIVYAIEPPL-XFBIFGDYSA-N

分子式:C70H105Cl2N19O16
分子量:1539.63
氢键供体数 (HBD):22
氢键受体数 (HBA):22
LogP:-2.5040836
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c(Cc2c(Cl)cccc2Cl)c1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c(Cc2c(Cl)cccc2Cl)c1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

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