Chem
J-GLOBAL ID：200907074448599853
Nikkaji number：J579.216I
Nα-[(S)-2-Phenylpropionyl]-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
Nα-[(S)-2-フェニルプロピオニル]-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-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： C57H72N14O8
Molecular formula furigana： C57-H72-N14-O8
Molecular weight： 1081.293
InChI：
InChI=1S/C57H72N14O8/c1-33(2)49(56(78)66-35(4)52(74)69-48(26-41-29-60-32-64-41)57(79)71-22-14-19-42(71)30-62-45(50(58)72)23-37-15-8-6-9-16-37)70-53(75)36(5)65-54(76)46(24-39-27-61-44-21-13-12-20-43(39)44)68-55(77)47(25-40-28-59-31-63-40)67-51(73)34(3)38-17-10-7-11-18-38/h6-13,15-18,20-21,27-29,31-36,42,45-49,61-62H,14,19,22-26,30H2,1-5H3,(H2,58,72)(H,59,63)(H,60,64)(H,65,76)(H,66,78)(H,67,73)(H,68,77)(H,69,74)(H,70,75)/t34-,35+,36-,42+,45-,46-,47-,48-,49-/m0/s1
InChI key：
MENDYSYDOLPPDA-JITBRIPHSA-N
SMILES：
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(=O)N
Systematic name (3)：
- Nα-[(S)-2-フェニルプロピオニル]-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
- (2S)-N-[(1R)-1-{[(2S)-1-[(2R)-2-({[(1S)-1-カルバモイル-2-フェニルエチル]アミノ}メチル)ピロリジン-1-イル]-3-(1H-イミダゾール-4-イル)-1-オキソプロパン-2-イル]カルバモイル}エチル]-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-イミダゾール-4-イル)-2-[(2S)-2-フェニルプロパンアミド]プロパンアミド]-3-(1H-インドール-3-イル)プロパンアミド]プロパンアミド]-3-メチルブタンアミド
- (2S)-N-[(1R)-1-{[(2S)-1-[(2R)-2-({[(1S)-1-carbamoyl-2-phenylethyl]amino}methyl)pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}ethyl]-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-[(2S)-2-phenylpropanamido]propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamide
- Nα-[(S)-2-Phenylpropionyl]-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
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