Chem
J-GLOBAL ID：200907088646977252   Nikkaji number：J2.091.584F

N2-(Octanoyl-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)

N2-(オクタノイル-L-Thr-L-A2bu-)シクロ(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)
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： C51H88N14O12
Molecular formula furigana： C51-H88-N14-O12
Molecular weight： 1089.351
InChI： InChI=1S/C51H88N14O12/c1-6-8-9-10-14-17-39(68)63-42(31(5)67)51(77)61-35(20-25-54)44(70)59-37-22-27-56-49(75)41(30(4)66)65-47(73)36(21-26-55)58-43(69)34(19-24-53)60-50(76)40(29(3)7-2)64-48(74)38(28-32-15-12-11-13-16-32)62-45(71)33(18-23-52)57-46(37)72/h11-13,15-16,29-31,33-38,40-42,66-67H,6-10,14,17-28,52-55H2,1-5H3,(H,56,75)(H,57,72)(H,58,69)(H,59,70)(H,60,76)(H,61,77)(H,62,71)(H,63,68)(H,64,74)(H,65,73)/t29-,30+,31+,33?,34-,35-,36-,37?,38+,40-,41?,42-/m0/s1
InChI key： PBYTVMQEXJNERE-SUEHRSHASA-N
SMILES： CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)NC1CCNC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCN)NC1=O)[C@@H](C)CC)[C@@H](C)O
Systematic name  (3)：
  • N2-(オクタノイル-L-Thr-L-A2bu-)シクロ(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)
  • N-[(1S,2R)-1-{[(1S)-3-アミノ-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-トリス(2-アミノエチル)-15-ベンジル-12-[(2S)-ブタン-2-イル]-3-[(1R)-1-ヒドロキシエチル]-2,5,8,11,14,17,20-ヘプタオキソ-1,4,7,10,13,16,19-ヘプタアザシクロトリコサン-21-イル]カルバモイル}プロピル]カルバモイル}-2-ヒドロキシプロピル]オクタンアミド
  • N-[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]octanamide
Other name (1)：
  • N2-(Octanoyl-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)
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