Chemical Compound

(2S)-6-(N''-butyl-N'-cyanocarbamimidamido)-N-[(1R)-5-(N''-butyl-N'-cyanocarbamimidamido)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]hexanamide

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(2S)-6-(N''-butyl-N'-cyanocarbamimidamido)-N-[(1R)-5-(N''-butyl-N'-cyanocarbamimidamido)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]hexanamide 结构式
Primary record

(2S)-6-(N''-butyl-N'-cyanocarbamimidamido)-N-[(1R)-5-(N''-butyl-N'-cyanocarbamimidamido)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]hexanamide

库存
550 克
纯度
98.1 %

化合物标识与属性

PubChem CID
44317060
SMILES
CCCCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CCCCN=C(NCCCC)NC#N)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCC(=O)N5)NC#N
Canonical SMILES
CCCCNC(=NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCCN=C(NC#N)NCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NC#N

名称与同义词

  • CHEMBL411586
  • BDBM50007949
  • J424.143F
  • pGlu-His-Trp-Ser-Har(bCN)-DHar(bCN)-Leu-ILys-Pro-DAla-NH2
  • (2S)-6-(N''-butyl-N'-cyanocarbamimidamido)-N-[(1R)-5-(N''-butyl-N'-cyanocarbamimidamido)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]hexanamide
  • L-pGlu-L-His-L-Trp-L-Ser-N6-[Cyanoamino(butylimino)methyl]-L-Lys-N6-[cyanoamino(butylimino)methyl]-D-Lys-L-Leu-N6-isopropyl-L-Lys-L-Pro-D-Ala-NH2