Chem
J-GLOBAL ID：200907068382628024   Nikkaji number：J2.463.522H

N-(tert-Butoxycarbonyl)-S-(5,10,15,20-tetrabutyl-21H,23H-porphyrin-7-ylmethyl)-Cys-S-(5,10,15,20-tetrabutyl-21H,23H-porphyrin-7-ylmethyl)-Cys-OBut

N-(tert-ブトキシカルボニル)-S-(5,10,15,20-テトラブチル-21H,23H-ポルフィリン-7-イルメチル)-Cys-S-(5,10,15,20-テトラブチル-21H,23H-ポルフィリン-7-イルメチル)-Cys-OBut
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： C89H120N10O5S2
Molecular formula furigana： C89-H120-N10-O5-S2
Molecular weight： 1474.120
InChI： InChI=1S/C89H120N10O5S2/c1-15-23-31-59-67-39-41-69(90-67)61(33-25-17-3)73-47-49-77(94-73)65(37-29-21-7)83-57(51-79(96-83)63(35-27-19-5)75-45-43-71(59)92-75)53-105-55-81(99-87(102)104-89(12,13)14)85(100)98-82(86(101)103-88(9,10)11)56-106-54-58-52-80-64(36-28-20-6)76-46-44-72(93-76)60(32-24-16-2)68-40-42-70(91-68)62(34-26-18-4)74-48-50-78(95-74)66(38-30-22-8)84(58)97-80/h39-52,81-82,92-95H,15-38,53-56H2,1-14H3,(H,98,100)(H,99,102)/b67-59-,68-60-,69-61-,70-62-,71-59-,72-60-,73-61-,74-62-,75-63-,76-64-,77-65-,78-66-,79-63-,80-64-,83-65-,84-66-/t81-,82-/m0/s1
InChI key： VSIOZMZARHEBCP-WPOTYUIASA-N
SMILES： CCCC/C/1=c/2\cc/c(=C(/C3=N/C(=C(\c4ccc(/C(=C\5/C=CC1=N5)/CCCC)[nH]4)/CCCC)/C(=C3)CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CSCC1=CC3=N/C/1=C(/CCCC)\c1ccc([nH]1)/C(=C\1/C=CC(=N1)/C(=c\1/cc/c(=C/3\CCCC)/[nH]1)/CCCC)/CCCC)C(=O)OC(C)(C)C)\CCCC)/[nH]2
Systematic name  (3)：
  • N-(tert-ブトキシカルボニル)-S-(5,10,15,20-テトラブチル-21H,23H-ポルフィリン-7-イルメチル)-Cys-S-(5,10,15,20-テトラブチル-21H,23H-ポルフィリン-7-イルメチル)-Cys-OBut
  • tert-ブチル (2R)-2-[(2R)-2-{[(tert-ブトキシ)カルボニル]アミノ}-3-[({2,7,12,17-テトラブチル-21,22,23,24-テトラアザペンタシクロ[16.2.1.13,6.18,11.113,16]テトラコサ-1(20),2,4,6(24),7,9,11,13(22),14,16,18-ウンデカエン-4-イル}メチル)スルファニル]プロパンアミド]-3-[({2,7,12,17-テトラブチル-21,22,23,24-テトラアザペンタシクロ[16.2.1.13,6.18,11.113,16]テトラコサ-1(20),2,4,6(24),7,9,11,13(22),14,16,18-ウンデカエン-4-イル}メチル)スルファニル]プロパノアート
  • tert-butyl (2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[({2,7,12,17-tetrabutyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}methyl)sulfanyl]propanamido]-3-[({2,7,12,17-tetrabutyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl}methyl)sulfanyl]propanoate
Other name (1)：
  • N-(tert-Butoxycarbonyl)-S-(5,10,15,20-tetrabutyl-21H,23H-porphyrin-7-ylmethyl)-Cys-S-(5,10,15,20-tetrabutyl-21H,23H-porphyrin-7-ylmethyl)-Cys-OBut
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