methyl (2S)-2-[2,6-bis(azanyl)hexylamino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate

Systemtic Name: methyl (2S)-2-[2,6-bis(azanyl)hexylamino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate Openeye Name: methyl (2S)-2-(2,6-diaminohexylamino)-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate CAS Name: (2S)-2-(2,6-diaminohexylamino)-3-[2-[(2-nitrophenyl)thio]-1H-indol-3-yl]propanoic acid methyl ester IUPAC Name: methyl (2S)-2-(2,6-diaminohexylamino)-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate Traditional Name: (2S)-2-(2,6-diaminohexylamino)-3-[2-[(2-nitrophenyl)thio]-1H-indol-3-yl]propionic acid methyl ester Formula: C24H31N5O4S MolecularWeight: 485.59904

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=C(NC2=CC=CC=C21)SC3=CC=CC=C3[N+](=O)[O-])NCC(CCCCN)N

Isomeric SMILES

COC(=O)[C@H](CC1=C(NC2=CC=CC=C21)SC3=CC=CC=C3[N+](=O)[O-])NCC(CCCCN)N

InChI

InChI=1S/C24H31N5O4S/c1-33-24(30)20(27-15-16(26)8-6-7-13-25)14-18-17-9-2-3-10-19(17)28-23(18)34-22-12-5-4-11-21(22)29(31)32/h2-5,9-12,16,20,27-28H,6-8,13-15,25-26H2,1H3/t16?,20-/m0/s1