PEN (rat) | CAS 569364-13-2

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HIT ID:HIT218852025
Cas No:569364-13-2
常用名:PEN (rat)
IUPAC:(4S)-4-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-4-methylpentanamido]acetyl}pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}butanoic acid
IUPAC:(4S)-4-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-4-methylpentanamido]acetyl}pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}butanoic acid
InChI key:YANQFMRESNNLQN-CPPASMBOSA-N

分子式:C102H169N27O33
分子量:2301.63
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(O)=O
SMILES:CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(O)=O

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