Chem
J-GLOBAL ID:200907016776788183
Nikkaji number:J1.704.942I
(2R,13S)-2-(3-tert-Butyl-4-hydroxybenzyl)-13-(phenylalanylamino)-1,4,8-triazacyclotetradecane-3,7,14-trione
(2R,13S)-2-(3-tert-ブチル-4-ヒドロキシベンジル)-13-(フェニルアラニルアミノ)-1,4,8-トリアザシクロテトラデカン-3,7,14-トリオン
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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:
C31 H43 N5 O5
Molecular formula furigana:
C31-H43-N5-O5
Molecular weight:
565.715
InChI:
InChI=1S/C31H43N5O5/c1-31(2,3)22-17-21(12-13-26(22)37)19-25-29(40)34-16-14-27(38)33-15-8-7-11-24(30(41)36-25)35-28(39)23(32)18-20-9-5-4-6-10-20/h4-6,9-10,12-13,17,23-25,37H,7-8,11,14-16,18-19,32H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41)/t23-,24-,25?/m0/s1
InChI key:
RRXAKVUZGASTMY-JWDFLIAJSA-N
SMILES:
CC(C)(C)c1cc(CC2NC(=O)[C@H](CCCCNC(=O)CCNC2=O)NC(=O)[C@@H](N)Cc2ccccc2)ccc1O
Systematic name (3):
(2R,13S)-2-(3-tert-ブチル-4-ヒドロキシベンジル)-13-(フェニルアラニルアミノ)-1,4,8-トリアザシクロテトラデカン-3,7,14-トリオン
(2S)-2-アミノ-N-[(2R,13S)-2-[(3-tert-ブチル-4-ヒドロキシフェニル)メチル]-3,7,14-トリオキソ-1,4,8-トリアザシクロテトラデカン-13-イル]-3-フェニルプロパンアミド
(2S)-2-amino-N-[(2R,13S)-2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3,7,14-trioxo-1,4,8-triazacyclotetradecan-13-yl]-3-phenylpropanamide
Other name (1):
(2R,13S)-2-(3-tert-Butyl-4-hydroxybenzyl)-13-(phenylalanylamino)-1,4,8-triazacyclotetradecane-3,7,14-trione
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