Chem
J-GLOBAL ID：200907074475282195   Nikkaji number：J687.200J

N-Acetyl-3-(2-naphthyl)-D-Ala-4-chloro-D-Phe-3-(3-pyridyl)-D-Ala-L-Ser-N6-acetyl-L-Lys-N6-acetyl-D-Lys-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-N6-アセチル-L-Lys-N6-アセチル-D-Lys-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： C74H106ClN15O14
Molecular formula furigana： C74-H106-CL-N15-O14
Molecular weight： 1465.200
InChI： InChI=1S/C74H106ClN15O14/c1-44(2)37-59(68(98)85-58(24-13-14-33-78-45(3)4)74(104)90-36-18-25-64(90)73(103)81-46(5)65(76)95)86-67(97)57(23-12-16-35-80-48(7)93)83-66(96)56(22-11-15-34-79-47(6)92)84-72(102)63(43-91)89-71(101)62(41-52-19-17-32-77-42-52)88-70(100)61(39-50-27-30-55(75)31-28-50)87-69(99)60(82-49(8)94)40-51-26-29-53-20-9-10-21-54(53)38-51/h9-10,17,19-21,26-32,38,42,44-46,56-64,78,91H,11-16,18,22-25,33-37,39-41,43H2,1-8H3,(H2,76,95)(H,79,92)(H,80,93)(H,81,103)(H,82,94)(H,83,96)(H,84,102)(H,85,98)(H,86,97)(H,87,99)(H,88,100)(H,89,101)/t46-,56+,57-,58+,59+,60-,61-,62-,63+,64+/m1/s1
InChI key： BCISKEYNFKOERA-JEHGDZMMSA-N
SMILES： CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)C)NC(=O)[C@H](CCCCNC(=O)C)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-N6-アセチル-L-Lys-N6-アセチル-D-Lys-L-Leu-N6-(1-メチルエチル)-L-Lys-L-Pro-D-Ala-NH2
  • (2S)-N-[(1R)-1-{[(1S)-1-{[(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]カルバモイル}-3-メチルブチル]カルバモイル}-5-アセトアミドペンチル]-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]-6-アセトアミドヘキサンアミド
  • (2S)-N-[(1R)-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}-5-acetamidopentyl]-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]-6-acetamidohexanamide
Other name (1)：
  • N-Acetyl-3-(2-naphthyl)-D-Ala-4-chloro-D-Phe-3-(3-pyridyl)-D-Ala-L-Ser-N6-acetyl-L-Lys-N6-acetyl-D-Lys-L-Leu-N6-(1-methylethyl)-L-Lys-L-Pro-D-Ala-NH2
Thsaurus map：
Thesaurus Map

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