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HIT218697916
  • HIT ID:HIT218697916
  • Cas No:85916-47-8
  • Common Name:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid
    Common Name:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid
  • IUPAC:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid
    IUPAC:(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid
  • InChI key:UYPZXUIXSSDJPM-CGVKNGJKSA-N
  • Molecular Formula:C97H154N34O36S2
  • Molecular Weight:2436.62
  • Hydrogen Bond Donor (HBD):
  • Hydrogen Bond Acceptor (HBA):
  • LogP:
  • SMILES:CSCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(O)=O
    SMILES:CSCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(O)=O
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