Chem
J-GLOBAL ID：200907079888117631   Nikkaji number：J480.697B

L-668169

L-668169
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： C82H108N16O14S2
Molecular formula furigana： C82-H108-N16-O14-S2
Molecular weight： 1605.980
InChI： InChI=1S/C82H108N16O14S2/c1-47(2)39-67-77(107)89-59(33-37-113-7)73(103)87-57(27-29-69(83)99)71(101)93-64(44-52-46-86-56-26-18-16-24-54(52)56)80(110)96(6)66(42-50-21-13-10-14-22-50)76(106)92-62-32-36-98(82(62)112)68(40-48(3)4)78(108)90-60(34-38-114-8)74(104)88-58(28-30-70(84)100)72(102)94-63(43-51-45-85-55-25-17-15-23-53(51)55)79(109)95(5)65(41-49-19-11-9-12-20-49)75(105)91-61-31-35-97(67)81(61)111/h9-26,45-48,57-68,85-86H,27-44H2,1-8H3,(H2,83,99)(H2,84,100)(H,87,103)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,106)(H,93,101)(H,94,102)/t57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-/m0/s1
InChI key： LRAVSBVSGQKVAS-WGYBZKGQSA-N
SMILES： CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2CC[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)N3CC[C@@H](NC(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCC(=O)N)NC1=O)C3=O)C2=O
Systematic name  (3)：
  • シクロ[L-Met-L-Gln-D-Trp-N-メチル-L-Phe-[(S)-2-デアミノ-2-[(3R)-3-アミノ*-2-オキソピロリジン-1-イル]-Leu-]-L-Met-L-Gln-D-Trp-N-メチル-L-Phe-[(S)-2-デアミノ-2-[(3R)-3-アミノ*-2-オキソピロリジン-1-イル]-Leu-]]
  • 3-[(2S,5S,8S,11R,14S,17R,21S,24S,27S,30R,33S,36R)-14,33-ジベンジル-27-(2-カルバモイルエチル)-11,30-ビス[(1H-インドール-3-イル)メチル]-13,32-ジメチル-2,21-ビス(2-メチルプロピル)-5,24-ビス[2-(メチルスルファニル)エチル]-3,6,9,12,15,22,25,28,31,34,39,40-ドデカオキソ-1,4,7,10,13,16,20,23,26,29,32,35-ドデカアザトリシクロ[34.2.1.117,20]テトラコンタン-8-イル]プロパンアミド
  • 3-[(2S,5S,8S,11R,14S,17R,21S,24S,27S,30R,33S,36R)-14,33-dibenzyl-27-(2-carbamoylethyl)-11,30-bis[(1H-indol-3-yl)methyl]-13,32-dimethyl-2,21-bis(2-methylpropyl)-5,24-bis[2-(methylsulfanyl)ethyl]-3,6,9,12,15,22,25,28,31,34,39,40-dodecaoxo-1,4,7,10,13,16,20,23,26,29,32,35-dodecaazatricyclo[34.2.1.117,20]tetracontan-8-yl]propanamide
Other name (2)：
  • L-668169
  • Cyclo[L-Met-L-Gln-D-Trp-N-methyl-L-Phe-[(S)-2-deamino-2-[(3R)-3-amino*-2-oxopyrrolidin-1-yl]-Leu-]-L-Met-L-Gln-D-Trp-N-methyl-L-Phe-[(S)-2-deamino-2-[(3R)-3-amino*-2-oxopyrrolidin-1-yl]-Leu-]]
CAS registry number： 137012-28-3
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