Chem
J-GLOBAL ID：201407007983540516
Nikkaji number：J3.311.225D
(R)-2-[3-Propyl-3-[3-[(2,4-difluorophenyl)ethynyl]benzoyl]ureido]-3-[(4-bromobenzyl)thio]propanoic acid
(R)-2-[3-プロピル-3-[3-[(2,4-ジフルオロフェニル)エチニル]ベンゾイル]ウレイド]-3-[(4-ブロモベンジル)チオ]プロパン酸
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： C29H25BrF2N2O4S
Molecular formula furigana： C29-H25-BR-F2-N2-O4-S
Molecular weight： 615.490
InChI：
InChI=1S/C29H25BrF2N2O4S/c1-2-14-34(29(38)33-26(28(36)37)18-39-17-20-7-11-23(30)12-8-20)27(35)22-5-3-4-19(15-22)6-9-21-10-13-24(31)16-25(21)32/h3-5,7-8,10-13,15-16,26H,2,14,17-18H2,1H3,(H,33,38)(H,36,37)/t26-/m0/s1
InChI key：
WDPWVHPOPPOGPB-SANMLTNESA-N
SMILES：
CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O)C(=O)c1cccc(c1)C#Cc1ccc(F)cc1F
Systematic name (3)：
- (R)-2-[3-プロピル-3-[3-[(2,4-ジフルオロフェニル)エチニル]ベンゾイル]ウレイド]-3-[(4-ブロモベンジル)チオ]プロパン酸
- (2R)-3-{[(4-ブロモフェニル)メチル]スルファニル}-2-{[(1-{3-[2-(2,4-ジフルオロフェニル)エチニル]フェニル}-N-プロピルホルムアミド)カルボニル]アミノ}プロパン酸
- (2R)-3-{[(4-bromophenyl)methyl]sulfanyl}-2-{[(1-{3-[2-(2,4-difluorophenyl)ethynyl]phenyl}-N-propylformamido)carbonyl]amino}propanoic acid
- (R)-2-[3-Propyl-3-[3-[(2,4-difluorophenyl)ethynyl]benzoyl]ureido]-3-[(4-bromobenzyl)thio]propanoic acid
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