Chem
J-GLOBAL ID：200907031684623705
Nikkaji number：J579.225H
Nα-(3-Phenylisovaleryl)-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
Nα-(3-フェニルイソバレリル)-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： C59H76N14O8
Molecular formula furigana： C59-H76-N14-O8
Molecular weight： 1109.347
InChI：
InChI=1S/C59H76N14O8/c1-35(2)51(57(80)68-36(3)53(76)71-49(27-42-31-62-34-66-42)58(81)73-23-15-20-43(73)32-64-46(52(60)75)24-38-16-9-7-10-17-38)72-54(77)37(4)67-55(78)47(25-39-29-63-45-22-14-13-21-44(39)45)70-56(79)48(26-41-30-61-33-65-41)69-50(74)28-59(5,6)40-18-11-8-12-19-40/h7-14,16-19,21-22,29-31,33-37,43,46-49,51,63-64H,15,20,23-28,32H2,1-6H3,(H2,60,75)(H,61,65)(H,62,66)(H,67,78)(H,68,80)(H,69,74)(H,70,79)(H,71,76)(H,72,77)/t36-,37+,43-,46+,47+,48+,49+,51+/m1/s1
InChI key：
GTMCUXOCPBEAHY-UZACSEKYSA-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)CC(C)(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-(3-フェニルイソバレリル)-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-(3-メチル-3-フェニルブタンアミド)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-(3-methyl-3-phenylbutanamido)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamide
- Nα-(3-Phenylisovaleryl)-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
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