Chem
J-GLOBAL ID:200907022114089137   Nikkaji number:J1.713.326H

Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Tyr-Tyr-Lys-Lys-OH

Gly-S-[[3-カルボキシラト-4-[3-(ジメチルイミニオ)-6-(ジメチルアミノ)-3H-キサンテン-9-イル]フェニル]カルバモイルメチル]-Cys-Tyr-Tyr-Lys-Lys-OH
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: C61H75N10[N+]O12[O-]S
Molecular formula furigana: C61-H75-N11-O13-S
Molecular weight: 1202.400
InChI: InChI=1S/C61H75N11O13S/c1-71(2)38-16-23-43-51(30-38)85-52-31-39(72(3)4)17-24-44(52)55(43)42-22-15-37(29-45(42)60(81)82)65-54(76)34-86-33-50(66-53(75)32-64)59(80)70-49(28-36-13-20-41(74)21-14-36)58(79)69-48(27-35-11-18-40(73)19-12-35)57(78)67-46(9-5-7-25-62)56(77)68-47(61(83)84)10-6-8-26-63/h11-24,29-31,46-50H,5-10,25-28,32-34,62-64H2,1-4H3,(H9,66,67,68,69,70,73,74,75,77,78,79,80,81,82,83,84)/t46-,47-,48-,49-,50-/m0/s1
InChI key: QFPNXPVFNBYRCA-IQLYOATCSA-N
SMILES: CN(C)c1ccc2c(c3ccc(NC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc3oc2c1
Systematic name  (3):
  • Gly-S-[[3-カルボキシラト-4-[3-(ジメチルイミニオ)-6-(ジメチルアミノ)-3H-キサンテン-9-イル]フェニル]カルバモイルメチル]-Cys-Tyr-Tyr-Lys-Lys-OH
  • 5-(2-{[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1S)-5-アミノ-1-{[(1S)-5-アミノ-1-カルボキシペンチル]カルバモイル}ペンチル]カルバモイル}-2-(4-ヒドロキシフェニル)エチル]カルバモイル}-2-(4-ヒドロキシフェニル)エチル]カルバモイル}-2-(2-アミノアセトアミド)エチル]スルファニル}アセトアミド)-2-[6-(ジメチルアミノ)-3-(ジメチルイミニウミル)-3H-キサンテン-9-イル]ベンゾアート
  • 5-(2-{[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-carboxypentyl]carbamoyl}pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(2-aminoacetamido)ethyl]sulfanyl}acetamido)-2-[6-(dimethylamino)-3-(dimethyliminiumyl)-3H-xanthen-9-yl]benzoate
Other name (1):
  • Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Tyr-Tyr-Lys-Lys-OH
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