Chem
J-GLOBAL ID：200907061296507520
Nikkaji number：J1.998.871F
N-[2-[(Carboxymethyl)[2-[(carboxymethyl)[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]amino]acetyl]-Phe-Cys(1)-Phe-D-Trp-Lys-Thr-Cys(1)-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-NH2
N-[2-[(カルボキシメチル)[2-[(カルボキシメチル)[2-[ビス(カルボキシメチル)アミノ]エチル]アミノ]エチル]アミノ]アセチル]-Phe-Cys(1)-Phe-D-Trp-Lys-Thr-Cys(1)-[(1R,2R)-2-ヒドロキシ-1-(ヒドロキシメチル)プロピル]-NH2
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
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
Molecular formula： C63H87N13O19S2
Molecular formula furigana： C63-H87-N13-O19-S2
Molecular weight： 1394.580
InChI：
InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t37-,38-,44+,45+,46?,47-,48-,49+,50?,56?/m1/s1
InChI key：
CNLWNYCFDMAZCB-LYFJZHLXSA-N
SMILES：
C[C@@H](O)[C@@H](CO)NC(=O)C1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)NC([C@@H](C)O)C(=O)N1
Systematic name (3)：
- N-[2-[(カルボキシメチル)[2-[(カルボキシメチル)[2-[ビス(カルボキシメチル)アミノ]エチル]アミノ]エチル]アミノ]アセチル]-Phe-Cys(1)-Phe-D-Trp-Lys-Thr-Cys(1)-[(1R,2R)-2-ヒドロキシ-1-(ヒドロキシメチル)プロピル]-NH2
- 2-{[2-({2-[({[(1S)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-アミノブチル)-16-ベンジル-4-{[(2R,3R)-1,3-ジヒドロキシブタン-2-イル]カルバモイル}-7-[(1R)-1-ヒドロキシエチル]-13-[(1H-インドール-3-イル)メチル]-6,9,12,15,18-ペンタオキソ-1,2-ジチア-5,8,11,14,17-ペンタアザシクロイコサン-19-イル]カルバモイル}-2-フェニルエチル]カルバモイル}メチル)(カルボキシメチル)アミノ]エチル}(カルボキシメチル)アミノ)エチル](カルボキシメチル)アミノ}酢酸
- 2-{[2-({2-[({[(1S)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetic acid
- N-[2-[(Carboxymethyl)[2-[(carboxymethyl)[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]amino]acetyl]-Phe-Cys(1)-Phe-D-Trp-Lys-Thr-Cys(1)-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-NH2
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