Chem
J-GLOBAL ID：200907053164202441   Nikkaji number：J687.202F

N-Acetyl-3-(2-naphthyl)-D-Ala-4-chloro-D-Phe-3-(3-pyridyl)-D-Ala-L-Ser-4-(formylamino)-L-Phe-4-(formylamino)-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-(ホルミルアミノ)-L-Phe-4-(ホルミルアミノ)-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： C78H98ClN15O14
Molecular formula furigana： C78-H98-CL-N15-O14
Molecular weight： 1505.180
InChI： InChI=1S/C78H98ClN15O14/c1-46(2)35-61(70(100)87-60(16-9-10-33-82-47(3)4)78(108)94-34-12-17-68(94)77(107)85-48(5)69(80)99)88-72(102)64(38-51-21-28-58(29-22-51)83-44-96)90-74(104)65(39-52-23-30-59(31-24-52)84-45-97)92-76(106)67(43-95)93-75(105)66(41-54-13-11-32-81-42-54)91-73(103)63(37-50-19-26-57(79)27-20-50)89-71(101)62(86-49(6)98)40-53-18-25-55-14-7-8-15-56(55)36-53/h7-8,11,13-15,18-32,36,42,44-48,60-68,82,95H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,80,99)(H,83,96)(H,84,97)(H,85,107)(H,86,98)(H,87,100)(H,88,102)(H,89,101)(H,90,104)(H,91,103)(H,92,106)(H,93,105)/t48-,60+,61+,62-,63-,64-,65+,66-,67+,68+/m1/s1
InChI key： IESQWNIPMUJLKU-KHEFCMSFSA-N
SMILES： CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC=O)cc1)NC(=O)[C@H](Cc1ccc(NC=O)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-(ホルミルアミノ)-L-Phe-4-(ホルミルアミノ)-D-Phe-L-Leu-N6-(1-メチルエチル)-L-Lys-L-Pro-D-Ala-NH2
  • (2S)-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]-2-[(2R)-2-[(2S)-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]-3-(4-ホルムアミドフェニル)プロパンアミド]-3-(4-ホルムアミドフェニル)プロパンアミド]-4-メチルペンタンアミド
  • (2S)-N-[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]-2-[(2R)-2-[(2S)-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]-3-(4-formamidophenyl)propanamido]-3-(4-formamidophenyl)propanamido]-4-methylpentanamide
Other name (1)：
  • N-Acetyl-3-(2-naphthyl)-D-Ala-4-chloro-D-Phe-3-(3-pyridyl)-D-Ala-L-Ser-4-(formylamino)-L-Phe-4-(formylamino)-D-Phe-L-Leu-N6-(1-methylethyl)-L-Lys-L-Pro-D-Ala-NH2
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