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HIT218662623
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HIT218662623
  • HIT ID:HIT218662623
  • Cas No:156790-69-1
  • Common Name:(4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-({[({[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-phenylpropanamido]propanamido]butanoic acid
    Common Name:(4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-({[({[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-phenylpropanamido]propanamido]butanoic acid
  • IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-({[({[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-phenylpropanamido]propanamido]butanoic acid
    IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-({[({[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-phenylpropanamido]propanamido]butanoic acid
  • InChI key:QKAFHCYMOBODRG-FZSVSODXSA-N
  • Molecular Formula:C110H178N26O31S
  • Molecular Weight:2392.85
  • Hydrogen Bond Donor (HBD):
  • Hydrogen Bond Acceptor (HBA):
  • LogP:
  • SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
    SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
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