Chem
J-GLOBAL ID:200907049923148476   Nikkaji number:J1.530.672F

Cyclo[L-Trp-L-Gln-L-Arg-[[(3R,10S)-2,9-dioxo-3-amino*-10-(2-oxo-2-hydroxyethyl)-5-thia-1,8-diazabicyclo[4.4.0]decane-8-yl]acetyl]-D-Phe-L-Leu-(1,5-dioxo-4-amino*-6-amino-2-thiahexane-1-yl)-L-Leu-]

シクロ[L-Trp-L-Gln-L-Arg-[[(3R,10S)-2,9-ジオキソ-3-アミノ*-10-(2-オキソ-2-ヒドロキシエチル)-5-チア-1,8-ジアザビシクロ[4.4.0]デカン-8-イル]アセチル]-D-Phe-L-Leu-(1,5-ジオキソ-4-アミノ*-6-アミノ-2-チアヘキサン-1-イル)-L-Leu-]
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: C59H82N16O14S2
Molecular formula furigana: C59-H82-N16-O14-S2
Molecular weight: 1303.520
InChI: InChI=1S/C59H82N16O14S2/c1-30(2)19-38-52(83)71-42(45(76)24-60)28-91-59(89)73-39(20-31(3)4)53(84)70-41(22-33-25-65-35-14-9-8-13-34(33)35)55(86)72-43-29-90-48-27-74(57(88)44(23-49(79)80)75(48)56(43)87)26-47(78)66-37(16-17-46(61)77)51(82)67-36(15-10-18-64-58(62)63)50(81)69-40(54(85)68-38)21-32-11-6-5-7-12-32/h5-9,11-14,25,30-31,36-44,48,65H,10,15-24,26-29,60H2,1-4H3,(H2,61,77)(H,66,78)(H,67,82)(H,68,85)(H,69,81)(H,70,84)(H,71,83)(H,72,86)(H,73,89)(H,79,80)(H4,62,63,64)/t36-,37-,38-,39-,40+,41-,42?,43-,44-,48?/m0/s1
InChI key: JACANDUYZAAOGZ-USFAZGLUSA-N
SMILES: CC(C)C[C@@H]1NC(=O)SCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CN2CC3SC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N3[C@@H](CC(=O)O)C2=O)C(=O)CN
Systematic name  (3):
  • シクロ[L-Trp-L-Gln-L-Arg-[[(3R,10S)-2,9-ジオキソ-3-アミノ*-10-(2-オキソ-2-ヒドロキシエチル)-5-チア-1,8-ジアザビシクロ[4.4.0]デカン-8-イル]アセチル]-D-Phe-L-Leu-(1,5-ジオキソ-4-アミノ*-6-アミノ-2-チアヘキサン-1-イル)-L-Leu-]
  • 2-[(2S,8S,11S,14R,17S,25S,28S,31R)-20-(2-アミノアセチル)-14-ベンジル-11-(3-カルバムイミドアミドプロピル)-8-(2-カルバモイルエチル)-28-[(1H-インドール-3-イル)メチル]-17,25-ビス(2-メチルプロピル)-3,6,9,12,15,18,23,26,29,35-デカオキソ-22,33-ジチア-1,4,7,10,13,16,19,24,27,30-デカアザトリシクロ[29.3.1.14,34]ヘキサトリアコンタン-2-イル]酢酸
  • 2-[(2S,8S,11S,14R,17S,25S,28S,31R)-20-(2-aminoacetyl)-14-benzyl-11-(3-carbamimidamidopropyl)-8-(2-carbamoylethyl)-28-[(1H-indol-3-yl)methyl]-17,25-bis(2-methylpropyl)-3,6,9,12,15,18,23,26,29,35-decaoxo-22,33-dithia-1,4,7,10,13,16,19,24,27,30-decaazatricyclo[29.3.1.14,34]hexatriacontan-2-yl]acetic acid
Other name (1):
  • Cyclo[L-Trp-L-Gln-L-Arg-[[(3R,10S)-2,9-dioxo-3-amino*-10-(2-oxo-2-hydroxyethyl)-5-thia-1,8-diazabicyclo[4.4.0]decane-8-yl]acetyl]-D-Phe-L-Leu-(1,5-dioxo-4-amino*-6-amino-2-thiahexane-1-yl)-L-Leu-]
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