Chem
J-GLOBAL ID:200907000927096749   Nikkaji number:J2.751.575D

(S)-2-[[4-[Methyl[(2,4-diaminopteridine-6-yl)methyl]amino]benzoyl]amino]-5-oxo-5-[[2-[2-[2-[2-[2-[2-[3-[1,3-dioxo-2-butyl-1,2,3,3aβ,4,9-hexahydro-10H-2,9,10a-triazacyclopenta[b]fluorene-10β-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pentanoic acid

(S)-2-[[4-[メチル[(2,4-ジアミノプテリジン-6-イル)メチル]アミノ]ベンゾイル]アミノ]-5-オキソ-5-[[2-[2-[2-[2-[2-[2-[3-[1,3-ジオキソ-2-ブチル-1,2,3,3aβ,4,9-ヘキサヒドロ-10H-2,9,10a-トリアザシクロペンタ[b]フルオレン-10β-イル]フェノキシ]エトキシ]エトキシ]エトキシ]エトキシ]エトキシ]エチル]アミノ]ペンタン酸
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: C55H68N12O12
Molecular formula furigana: C55-H68-N12-O12
Molecular weight: 1089.221
InChI: InChI=1S/C55H68N12O12/c1-3-4-19-66-52(70)44-32-41-40-10-5-6-11-42(40)61-46(41)48(67(44)55(66)73)36-8-7-9-39(31-36)79-30-29-78-28-27-77-26-25-76-24-23-75-22-21-74-20-18-58-45(68)17-16-43(53(71)72)62-51(69)35-12-14-38(15-13-35)65(2)34-37-33-59-50-47(60-37)49(56)63-54(57)64-50/h5-15,31,33,43-44,48,61H,3-4,16-30,32,34H2,1-2H3,(H,58,68)(H,62,69)(H,71,72)(H4,56,57,59,63,64)/t43-,44-,48+/m0/s1
InChI key: YQDTVTPLRSMUSQ-RIWQSTOZSA-N
SMILES: CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](N2C1=O)c1cccc(OCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c2ccc(cc2)N(C)Cc2cnc3nc(N)nc(N)c3n2)C(=O)O)c1
Systematic name  (3):
  • (S)-2-[[4-[メチル[(2,4-ジアミノプテリジン-6-イル)メチル]アミノ]ベンゾイル]アミノ]-5-オキソ-5-[[2-[2-[2-[2-[2-[2-[3-[1,3-ジオキソ-2-ブチル-1,2,3,3aβ,4,9-ヘキサヒドロ-10H-2,9,10a-トリアザシクロペンタ[b]フルオレン-10β-イル]フェノキシ]エトキシ]エトキシ]エトキシ]エトキシ]エトキシ]エチル]アミノ]ペンタン酸
  • (2S)-4-[(17-{3-[(10R,15S)-13-ブチル-12,14-ジオキソ-8,11,13-トリアザテトラシクロ[7.7.0.02,7.011,15]ヘキサデカ-1(9),2,4,6-テトラエン-10-イル]フェノキシ}-3,6,9,12,15-ペンタオキサヘプタデカン-1-イル)カルバモイル]-2-[(4-{[(2,4-ジアミノプテリジン-6-イル)メチル](メチル)アミノ}フェニル)ホルムアミド]ブタン酸
  • (2S)-4-[(17-{3-[(10R,15S)-13-butyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy}-3,6,9,12,15-pentaoxaheptadecan-1-yl)carbamoyl]-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid
Other name (1):
  • (S)-2-[[4-[Methyl[(2,4-diaminopteridine-6-yl)methyl]amino]benzoyl]amino]-5-oxo-5-[[2-[2-[2-[2-[2-[2-[3-[1,3-dioxo-2-butyl-1,2,3,3aβ,4,9-hexahydro-10H-2,9,10a-triazacyclopenta[b]fluorene-10β-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pentanoic acid
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