Chem
J-GLOBAL ID：200907097161312863
Nikkaji number：J687.205K
N-Acetyl-3-(2-naphthyl)-D-Ala-4-chloro-D-Phe-3-(3-pyridyl)-D-Ala-L-Ser-4-[N-[(5-amino-1H-1,2,4-triazol-3-yl)-β-alanyl]amino]-L-Phe-4-[[N-(5-amino-1H-1,2,4-triazol-3-yl)-β-alanyl]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-[N-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)-β-アラニル]アミノ]-L-Phe-4-[[N-(5-アミノ-1H-1,2,4-トリアゾール-3-イル)-β-アラニル]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： C86H112ClN25O14
Molecular formula furigana： C86-H112-CL-N25-O14
Molecular weight： 1755.450
InChI：
InChI=1S/C86H112ClN25O14/c1-48(2)39-63(74(118)99-62(16-9-10-35-92-49(3)4)82(126)112-38-12-17-70(112)81(125)95-50(5)73(88)117)100-76(120)66(42-53-21-28-60(29-22-53)97-71(115)32-36-93-85-106-83(89)108-110-85)102-78(122)67(43-54-23-30-61(31-24-54)98-72(116)33-37-94-86-107-84(90)109-111-86)104-80(124)69(47-113)105-79(123)68(45-56-13-11-34-91-46-56)103-77(121)65(41-52-19-26-59(87)27-20-52)101-75(119)64(96-51(6)114)44-55-18-25-57-14-7-8-15-58(57)40-55/h7-8,11,13-15,18-31,34,40,46,48-50,62-70,92,113H,9-10,12,16-17,32-33,35-39,41-45,47H2,1-6H3,(H2,88,117)(H,95,125)(H,96,114)(H,97,115)(H,98,116)(H,99,118)(H,100,120)(H,101,119)(H,102,122)(H,103,121)(H,104,124)(H,105,123)(H4,89,93,106,108,110)(H4,90,94,107,109,111)/t50-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1
InChI key：
XKSVOAZNDVJMQV-OUPPYNCOSA-N
SMILES：
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)CCNc2n[nH]c(N)n2)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)CCNc2n[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-[N-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)-β-アラニル]アミノ]-L-Phe-4-[[N-(5-アミノ-1H-1,2,4-トリアゾール-3-イル)-β-アラニル]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-{3-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)アミノ]プロパンアミド}フェニル)-2-[(2S)-3-(4-{3-[(5-アミノ-1H-1,2,4-トリアゾール-3-イル)アミノ]プロパンアミド}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-{3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propanamido}phenyl)-2-[(2S)-3-(4-{3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propanamido}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-[N-[(5-amino-1H-1,2,4-triazol-3-yl)-β-alanyl]amino]-L-Phe-4-[[N-(5-amino-1H-1,2,4-triazol-3-yl)-β-alanyl]amino]-D-Phe-L-Leu-N6-(1-methylethyl)-L-Lys-L-Pro-D-Ala-NH2
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