Chem
J-GLOBAL ID：200907010302530047   Nikkaji number：J1.832.251J

N2-Methyl-N5-(tert-butoxycarbonyl)cyclo[L-Orn-L-Leu-N-methyl-D-Phe-L-Pro-L-Val-N2-methyl-N5-(tert-butoxycarbonyl)-L-Orn-L-Leu-N-methyl-D-Phe-L-Pro-L-Val-]

N2-メチル-N5-(tert-ブトキシカルボニル)シクロ[L-Orn-L-Leu-N-メチル-D-Phe-L-Pro-L-Val-N2-メチル-N5-(tert-ブトキシカルボニル)-L-Orn-L-Leu-N-メチル-D-Phe-L-Pro-L-Val-]
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： C74H116N12O14
Molecular formula furigana： C74-H116-N12-O14
Molecular weight： 1397.812
InChI： InChI=1S/C74H116N12O14/c1-45(2)41-51-65(91)83(17)57(43-49-29-21-19-22-30-49)67(93)85-39-27-35-55(85)63(89)80-60(48(7)8)70(96)82(16)54(34-26-38-76-72(98)100-74(12,13)14)62(88)78-52(42-46(3)4)66(92)84(18)58(44-50-31-23-20-24-32-50)68(94)86-40-28-36-56(86)64(90)79-59(47(5)6)69(95)81(15)53(61(87)77-51)33-25-37-75-71(97)99-73(9,10)11/h19-24,29-32,45-48,51-60H,25-28,33-44H2,1-18H3,(H,75,97)(H,76,98)(H,77,87)(H,78,88)(H,79,90)(H,80,89)/t51-,52-,53-,54-,55-,56-,57+,58+,59-,60-/m0/s1
InChI key： VFARTQYQPBJSNO-DLOVUSDMSA-N
SMILES： CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C
Systematic name  (3)：
  • N2-メチル-N5-(tert-ブトキシカルボニル)シクロ[L-Orn-L-Leu-N-メチル-D-Phe-L-Pro-L-Val-N2-メチル-N5-(tert-ブトキシカルボニル)-L-Orn-L-Leu-N-メチル-D-Phe-L-Pro-L-Val-]
  • tert-ブチル N-{3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-ジベンジル-27-(3-{[(tert-ブトキシ)カルボニル]アミノ}プロピル)-4,10,22,28-テトラメチル-6,24-ビス(2-メチルプロピル)-2,5,8,11,14,20,23,26,29,32-デカオキソ-12,30-ビス(プロパン-2-イル)-1,4,7,10,13,19,22,25,28,31-デカアザトリシクロ[31.3.0.015,19]ヘキサトリアコンタン-9-イル]プロピル}カルバマート
  • tert-butyl N-{3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-(3-{[(tert-butoxy)carbonyl]amino}propyl)-4,10,22,28-tetramethyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-bis(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decaazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl}carbamate
Other name (1)：
  • N2-Methyl-N5-(tert-butoxycarbonyl)cyclo[L-Orn-L-Leu-N-methyl-D-Phe-L-Pro-L-Val-N2-methyl-N5-(tert-butoxycarbonyl)-L-Orn-L-Leu-N-methyl-D-Phe-L-Pro-L-Val-]
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