Chem
J-GLOBAL ID：200907031782830972   Nikkaji number：J579.217G

BW-1023U-90

Nα-[3-(4-ヒドロキシフェニル)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
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
Molecular formula： C57H72N14O9
Molecular formula furigana： C57-H72-N14-O9
Molecular weight： 1097.292
InChI： InChI=1S/C57H72N14O9/c1-33(2)50(56(79)66-34(3)52(75)69-48(26-40-29-60-32-64-40)57(80)71-22-10-13-41(71)30-62-45(51(58)74)23-37-11-6-5-7-12-37)70-53(76)35(4)65-54(77)46(24-38-27-61-44-15-9-8-14-43(38)44)68-55(78)47(25-39-28-59-31-63-39)67-49(73)21-18-36-16-19-42(72)20-17-36/h5-9,11-12,14-17,19-20,27-29,31-35,41,45-48,50,61-62,72H,10,13,18,21-26,30H2,1-4H3,(H2,58,74)(H,59,63)(H,60,64)(H,65,77)(H,66,79)(H,67,73)(H,68,78)(H,69,75)(H,70,76)/t34-,35+,41-,45+,46+,47+,48+,50+/m1/s1
InChI key： WPFASEWGOGSMSX-QRZYSCAJSA-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)CCc1ccc(O)cc1)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  (4)：
  • Nα-[3-(4-ヒドロキシフェニル)プロピオニル]-L-His-L-Trp-L-Ala-L-Val-D-Ala-[(S)-2-[(2R)-2-[[(S)-2-アミノ-2-オキソ-1-ベンジルエチル]アミノメチル]-1-ピロリジニル]-1-[(1H-イミダゾール-4-イル)メチル]-2-オキソエチル]NH2
  • Nα-[3-(4-ヒドロキシフェニル)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)-2-[3-(4-ヒドロキシフェニル)プロパンアミド]-3-(1H-イミダゾール-4-イル)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)-2-[3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamide
Other name (3)：
  • BW-1023U-90
  • Nα-[3-(4-Hydroxyphenyl)propionyl]-L-His-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
  • Nα-[3-(4-Hydroxyphenyl)propionyl]-L-His-L-Trp-L-Ala-L-Val-D-Ala-[(S)-2-[(2R)-2-[[(S)-2-amino-2-oxo-1-benzylethyl]aminomethyl]-1-pyrrolidinyl]-1-[(1H-imidazol-4-yl)methyl]-2-oxoethyl]NH2
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