Chem
J-GLOBAL ID:200907048210007183   Nikkaji number:J2.409.629G

[S-(Acetylaminomethyl)-L-Cys-L-Tyr-L-Ala-L-Phe-L-Lys-L-Tyr-L-Ala-L-Arg-L-His-L-Ala-L-Asn-L-Val-Gly-L-Arg-L-Asn-L-Ala-L-Phe-L-Glu-L-Leu-L-Phe-L-Leu-amino]thioacetic acid S-benzyl ester

[S-(アセチルアミノメチル)-L-Cys-L-Tyr-L-Ala-L-Phe-L-Lys-L-Tyr-L-Ala-L-Arg-L-His-L-Ala-L-Asn-L-Val-Gly-L-Arg-L-Asn-L-Ala-L-Phe-L-Glu-L-Leu-L-Phe-L-Leu-アミノ]チオ酢酸S-ベンジル
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: C128H182N34O29S2
Molecular formula furigana: C128-H182-N34-O29-S2
Molecular weight: 2725.190
InChI: InChI=1S/C128H182N34O29S2/c1-69(2)52-91(112(177)141-64-105(171)193-65-82-34-22-15-23-35-82)156-124(189)97(56-79-32-20-14-21-33-79)159-121(186)92(53-70(3)4)157-116(181)90(47-48-104(169)170)151-123(188)96(55-78-30-18-13-19-31-78)153-109(174)74(9)147-120(185)99(60-101(131)166)161-113(178)87(37-26-50-138-127(133)134)148-103(168)63-140-126(191)106(71(5)6)162-125(190)100(61-102(132)167)154-110(175)75(10)146-119(184)98(59-83-62-137-67-142-83)160-115(180)89(38-27-51-139-128(135)136)149-107(172)72(7)144-118(183)94(58-81-41-45-85(165)46-42-81)158-114(179)88(36-24-25-49-129)150-122(187)95(54-77-28-16-12-17-29-77)152-108(173)73(8)145-117(182)93(57-80-39-43-84(164)44-40-80)155-111(176)86(130)66-192-68-143-76(11)163/h12-23,28-35,39-46,62,67,69-75,86-100,106,164-165H,24-27,36-38,47-61,63-66,68,129-130H2,1-11H3,(H2,131,166)(H2,132,167)(H,137,142)(H,140,191)(H,141,177)(H,143,163)(H,144,183)(H,145,182)(H,146,184)(H,147,185)(H,148,168)(H,149,172)(H,150,187)(H,151,188)(H,152,173)(H,153,174)(H,154,175)(H,155,176)(H,156,189)(H,157,181)(H,158,179)(H,159,186)(H,160,180)(H,161,178)(H,162,190)(H,169,170)(H4,133,134,138)(H4,135,136,139)/t72-,73-,74-,75-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,106-/m0/s1
InChI key: XGMYFLFXBIOHLQ-VMZWKONQSA-N
SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CSCNC(=O)C)C(C)C)C(=O)NCC(=O)SCc1ccccc1
Systematic name  (3):
  • [S-(アセチルアミノメチル)-L-Cys-L-Tyr-L-Ala-L-Phe-L-Lys-L-Tyr-L-Ala-L-Arg-L-His-L-Ala-L-Asn-L-Val-Gly-L-Arg-L-Asn-L-Ala-L-Phe-L-Glu-L-Leu-L-Phe-L-Leu-アミノ]チオ酢酸S-ベンジル
  • (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-アミノ-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-アミノ-3-[(アセトアミドメチル)スルファニル]プロパンアミド]-3-(4-ヒドロキシフェニル)プロパンアミド]プロパンアミド]-3-フェニルプロパンアミド]ヘキサンアミド]-3-(4-ヒドロキシフェニル)プロパンアミド]プロパンアミド]-5-カルバムイミドアミドペンタンアミド]-3-(1H-イミダゾール-4-イル)プロパンアミド]プロパンアミド]-3-カルバモイルプロパンアミド]-3-メチルブタンアミド]アセトアミド}-5-カルバムイミドアミドペンタンアミド]-3-カルバモイルプロパンアミド]プロパンアミド]-3-フェニルプロパンアミド]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[2-(ベンジルスルファニル)-2-オキソエチル]カルバモイル}-3-メチルブチル]カルバモイル}-2-フェニルエチル]カルバモイル}-3-メチルブチル]カルバモイル}ブタン酸
  • (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-[(acetamidomethyl)sulfanyl]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-phenylpropanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanamido]propanamido]-3-carbamoylpropanamido]-3-methylbutanamido]acetamido}-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]propanamido]-3-phenylpropanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[2-(benzylsulfanyl)-2-oxoethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
Other name (1):
  • [S-(Acetylaminomethyl)-L-Cys-L-Tyr-L-Ala-L-Phe-L-Lys-L-Tyr-L-Ala-L-Arg-L-His-L-Ala-L-Asn-L-Val-Gly-L-Arg-L-Asn-L-Ala-L-Phe-L-Glu-L-Leu-L-Phe-L-Leu-amino]thioacetic acid S-benzyl ester
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