(Q82905232)

English

3,7-Diamino-2-hydroxy-N-(1-methoxy-3-{1-[(2-nitrophenyl)sulfanyl]-1H-indol-3-yl}-1-oxopropan-2-yl)heptanimidic acid

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

529.199504712 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₅H₃₁N₅O₆S

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canonical SMILES

COC(=O)C(Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)C(O)C(N)CCCCN

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

COC(=O)[C@H](CC1=CN(C2=CC=CC=C21)SC3=CC=CC=C3[N+](=O)[O-])NC(=O)[C@H]([C@@H](CCCCN)N)O

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Identifiers

InChI

InChI=1S/C25H31N5O6S/c1-36-25(33)19(28-24(32)23(31)18(27)9-6-7-13-26)14-16-15-29(20-10-3-2-8-17(16)20)37-22-12-5-4-11-21(22)30(34)35/h2-5,8,10-12,15,18-19,23,31H,6-7,9,13-14,26-27H2,1H3,(H,28,32)/t18-,19+,23+/m1/s1

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InChIKey

MFFKDZWEEBNNMI-MSYCTHLASA-N

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matched by identifier from

InChIKey

MFFKDZWEEBNNMI-MSYCTHLASA-N

1 reference

1 reference

matched by identifier from

InChIKey

MFFKDZWEEBNNMI-MSYCTHLASA-N

DSSTOX compound identifier

DTXCID701358780

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(Q82905232)

3,7-Diamino-2-hydroxy-N-(1-methoxy-3-{1-[(2-nitrophenyl)sulfanyl]-1H-indol-3-yl}-1-oxopropan-2-yl)heptanimidic acid

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