Chem
J-GLOBAL ID:200907066807286200   Nikkaji number:J900.951E

[D-Agl(Apc)2]acyline

[D-Agl(Apc)2]アシリン
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C77H101N19O15
Molecular formula furigana: C77-H101-N19-O15
Molecular weight: 1532.773
InChI: InChI=1S/C77H101N19O15/c1-42(2)33-58(68(103)88-57(18-11-12-31-82-43(3)4)75(110)96-32-14-19-64(96)74(109)84-44(5)67(79)102)89-69(104)59(35-48-21-26-54(27-22-48)85-45(6)98)90-70(105)60(36-49-23-28-55(29-24-49)86-46(7)99)91-72(107)63(41-97)92-71(106)61(38-51-15-13-30-81-39-51)93-76(111)77(80,66(101)65-56(78)40-83-95-65)94-73(108)62(87-47(8)100)37-50-20-25-52-16-9-10-17-53(52)34-50/h9-10,13,15-17,20-30,34,39-40,42-44,57-64,82,97H,11-12,14,18-19,31-33,35-38,41,78,80H2,1-8H3,(H2,79,102)(H,83,95)(H,84,109)(H,85,98)(H,86,99)(H,87,100)(H,88,103)(H,89,104)(H,90,105)(H,91,107)(H,92,106)(H,93,111)(H,94,108)/t44-,57+,58+,59-,60+,61-,62-,63+,64+,77+/m1/s1
InChI key: LJJOIRISMJDUGH-RYDNRQHCSA-N
SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)C)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)C)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@](N)(NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C)C(=O)c1n[nH]cc1N)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N
Systematic name  (3):
  • N-アセチル-3-(2-ナフチル)-D-Ala-3-(4-アミノ-1H-ピラゾール-3-イル)-3-オキソ-2-アミノ-D-Ala-3-(3-ピリジル)-D-Ala-L-Ser-4-(アセチルアミノ)-L-Phe-4-(アセチルアミノ)-D-Phe-L-Leu-N6-(1-メチルエチル)-L-Lys-L-Pro-D-Ala-NH2
  • (2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-アミノ-3-(4-アミノ-1H-ピラゾール-3-イル)-2-[(2R)-2-アセトアミド-3-(ナフタレン-2-イル)プロパンアミド]-3-オキソプロパンアミド]-3-(ピリジン-3-イル)プロパンアミド]-3-ヒドロキシプロパンアミド]-3-(4-アセトアミドフェニル)プロパンアミド]-3-(4-アセトアミドフェニル)プロパンアミド]-N-[(2S)-1-[(2S)-2-{[(1R)-1-カルバモイルエチル]カルバモイル}ピロリジン-1-イル]-1-オキソ-6-[(プロパン-2-イル)アミノ]ヘキサン-2-イル]-4-メチルペンタンアミド
  • (2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-amino-1H-pyrazol-3-yl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]-3-oxopropanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-acetamidophenyl)propanamido]-3-(4-acetamidophenyl)propanamido]-N-[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]-4-methylpentanamide
Other name (3):
  • [D-Agl(Apc)2]アシリン
  • [D-Agl(Apc)2]acyline
  • N-Acetyl-3-(2-naphthyl)-D-Ala-3-(4-amino-1H-pyrazol-3-yl)-3-oxo-2-amino-D-Ala-3-(3-pyridyl)-D-Ala-L-Ser-4-(acetylamino)-L-Phe-4-(acetylamino)-D-Phe-L-Leu-N6-(1-methylethyl)-L-Lys-L-Pro-D-Ala-NH2
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