Chem
J-GLOBAL ID：200907002300305990
Nikkaji number：J1.998.872D
N-[2-[(Carboxymethyl)[2-[(carboxymethyl)[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]amino]acetyl]-4-carboxy-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]-4-カルボキシ-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： C64H87N13O21S2
Molecular formula furigana： C64-H87-N13-O21-S2
Molecular weight： 1438.590
InChI：
InChI=1S/C64H87N13O21S2/c1-36(79)48(33-78)71-62(95)50-35-100-99-34-49(72-58(91)45(25-39-15-17-40(18-16-39)64(97)98)67-51(81)28-76(30-53(84)85)22-20-75(29-52(82)83)21-23-77(31-54(86)87)32-55(88)89)61(94)69-46(24-38-10-4-3-5-11-38)59(92)70-47(26-41-27-66-43-13-7-6-12-42(41)43)60(93)68-44(14-8-9-19-65)57(90)74-56(37(2)80)63(96)73-50/h3-7,10-13,15-18,27,36-37,44-50,56,66,78-80H,8-9,14,19-26,28-35,65H2,1-2H3,(H,67,81)(H,68,93)(H,69,94)(H,70,92)(H,71,95)(H,72,91)(H,73,96)(H,74,90)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,97,98)/t36-,37-,44+,45+,46?,47-,48-,49+,50?,56?/m1/s1
InChI key：
DJAFHCDMMMVAGW-GBIOMTCPSA-N
SMILES：
C[C@@H](O)[C@@H](CO)NC(=O)C1CSSC[C@H](NC(=O)[C@H](Cc2ccc(cc2)C(=O)O)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]-4-カルボキシ-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
- 4-[(2S)-2-{[(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-(2-{[2-({2-[ビス(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}アセトアミド)エチル]安息香酸
- 4-[(2S)-2-{[(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-(2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetamido)ethyl]benzoic acid
- N-[2-[(Carboxymethyl)[2-[(carboxymethyl)[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]amino]acetyl]-4-carboxy-Phe-Cys(1)-Phe-D-Trp-Lys-Thr-Cys(1)-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-NH2
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