Chem
J-GLOBAL ID：200907073033521976   Nikkaji number：J687.204B

N-Acetyl-3-(2-naphthyl)-D-Ala-4-chloro-D-Phe-3-(3-pyridyl)-D-Ala-L-Ser-4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-L-Phe-4-(acetylamino)-D-Phe-L-Leu-N6-(1-methylethyl)-L-Lys-L-Pro-D-Ala-NH2

N-アセチル-3-(2-ナフチル)-D-Ala-4-クロロ-D-Phe-3-(3-ピリジル)-D-Ala-L-Ser-4-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)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
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： C80H102ClN19O13
Molecular formula furigana： C80-H102-CL-N19-O13
Molecular weight： 1573.270
InChI： InChI=1S/C80H102ClN19O13/c1-45(2)36-61(70(105)90-60(17-10-11-34-85-46(3)4)78(113)100-35-13-18-68(100)77(112)86-47(5)69(82)104)91-72(107)64(39-51-22-29-58(30-23-51)87-48(6)102)93-74(109)65(40-52-24-31-59(32-25-52)89-80-97-79(83)98-99-80)95-76(111)67(44-101)96-75(110)66(42-54-14-12-33-84-43-54)94-73(108)63(38-50-20-27-57(81)28-21-50)92-71(106)62(88-49(7)103)41-53-19-26-55-15-8-9-16-56(55)37-53/h8-9,12,14-16,19-33,37,43,45-47,60-68,85,101H,10-11,13,17-18,34-36,38-42,44H2,1-7H3,(H2,82,104)(H,86,112)(H,87,102)(H,88,103)(H,90,105)(H,91,107)(H,92,106)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H4,83,89,97,98,99)/t47-,60+,61+,62-,63-,64-,65+,66-,67+,68+/m1/s1
InChI key： LPZYEONURRCDIW-STRMTVNPSA-N
SMILES： CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)C)cc1)NC(=O)[C@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C)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-4-クロロ-D-Phe-3-(3-ピリジル)-D-Ala-L-Ser-4-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)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)-3-{4-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)アミノ]フェニル}-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-クロロフェニル)-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]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]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)-3-{4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl}-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]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 (1)：
  • N-Acetyl-3-(2-naphthyl)-D-Ala-4-chloro-D-Phe-3-(3-pyridyl)-D-Ala-L-Ser-4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-L-Phe-4-(acetylamino)-D-Phe-L-Leu-N6-(1-methylethyl)-L-Lys-L-Pro-D-Ala-NH2
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