Chem
J-GLOBAL ID：200907001543737522
Nikkaji number：J687.206I
N-Acetyl-3-(2-naphthyl)-D-Ala-4-chloro-D-Phe-3-(3-pyridyl)-D-Ala-L-Ser-4-[[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyryl]amino]-L-Phe-4-[[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyryl]amino]-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-[[4-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)アミノ]ブチリル]アミノ]-L-Phe-4-[[4-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)アミノ]ブチリル]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 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
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
Molecular formula： C88H116ClN25O14
Molecular formula furigana： C88-H116-CL-N25-O14
Molecular weight： 1783.510
InChI：
InChI=1S/C88H116ClN25O14/c1-50(2)41-65(76(120)101-64(18-9-10-37-94-51(3)4)84(128)114-40-14-19-72(114)83(127)97-52(5)75(90)119)102-78(122)68(44-55-25-32-62(33-26-55)99-73(117)20-12-38-95-87-108-85(91)110-112-87)104-80(124)69(45-56-27-34-63(35-28-56)100-74(118)21-13-39-96-88-109-86(92)111-113-88)106-82(126)71(49-115)107-81(125)70(47-58-15-11-36-93-48-58)105-79(123)67(43-54-23-30-61(89)31-24-54)103-77(121)66(98-53(6)116)46-57-22-29-59-16-7-8-17-60(59)42-57/h7-8,11,15-17,22-36,42,48,50-52,64-72,94,115H,9-10,12-14,18-21,37-41,43-47,49H2,1-6H3,(H2,90,119)(H,97,127)(H,98,116)(H,99,117)(H,100,118)(H,101,120)(H,102,122)(H,103,121)(H,104,124)(H,105,123)(H,106,126)(H,107,125)(H4,91,95,108,110,112)(H4,92,96,109,111,113)/t52-,64+,65+,66-,67-,68-,69+,70-,71+,72+/m1/s1
InChI key：
JQJZUDHFACWZNR-CEUPRWEVSA-N
SMILES：
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)CCCNc2n[nH]c(N)n2)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)CCCNc2n[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-[[4-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)アミノ]ブチリル]アミノ]-L-Phe-4-[[4-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)アミノ]ブチリル]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)-3-(4-{4-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)アミノ]ブタンアミド}フェニル)-2-[(2S)-3-(4-{4-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)アミノ]ブタンアミド}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]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)-3-(4-{4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butanamido}phenyl)-2-[(2S)-3-(4-{4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butanamido}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]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
- N-Acetyl-3-(2-naphthyl)-D-Ala-4-chloro-D-Phe-3-(3-pyridyl)-D-Ala-L-Ser-4-[[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyryl]amino]-L-Phe-4-[[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyryl]amino]-D-Phe-L-Leu-N6-(1-methylethyl)-L-Lys-L-Pro-D-Ala-NH2
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