Chem
J-GLOBAL ID：200907080904312529
Nikkaji number：J579.222C
Nα-[[3-(Trifluoromethyl)phenyl]acetyl]-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
Nα-[[3-(トリフルオロメチル)フェニル]アセチル]-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： C57H69F3N14O8
Molecular formula furigana： C57-H69-F3-N14-O8
Molecular weight： 1135.264
InChI：
InChI=1S/C57H69F3N14O8/c1-32(2)49(55(81)69-33(3)51(77)72-47(25-40-28-63-31-67-40)56(82)74-19-11-16-41(74)29-65-44(50(61)76)21-35-12-6-5-7-13-35)73-52(78)34(4)68-53(79)45(23-37-26-64-43-18-9-8-17-42(37)43)71-54(80)46(24-39-27-62-30-66-39)70-48(75)22-36-14-10-15-38(20-36)57(58,59)60/h5-10,12-15,17-18,20,26-28,30-34,41,44-47,49,64-65H,11,16,19,21-25,29H2,1-4H3,(H2,61,76)(H,62,66)(H,63,67)(H,68,79)(H,69,81)(H,70,75)(H,71,80)(H,72,77)(H,73,78)/t33-,34+,41-,44+,45+,46+,47+,49+/m1/s1
InChI key：
DRRZQHLAFHVUNJ-XUSCDXEWSA-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)Cc1cccc(c1)C(F)(F)F)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-(トリフルオロメチル)フェニル]アセチル]-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-{2-[3-(トリフルオロメチル)フェニル]アセトアミド}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-{2-[3-(trifluoromethyl)phenyl]acetamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamide
- Nα-[[3-(Trifluoromethyl)phenyl]acetyl]-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
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