2-azanyl-3-[1-[2,6-bis(azanyl)hexanoyl]-2-(2-nitrophenyl)sulfanyl-indol-3-yl]propanoic acid

Systemtic Name: 2-azanyl-3-[1-[2,6-bis(azanyl)hexanoyl]-2-(2-nitrophenyl)sulfanyl-indol-3-yl]propanoic acid Openeye Name: 2-amino-3-[1-(2,6-diaminohexanoyl)-2-(2-nitrophenyl)sulfanyl-indol-3-yl]propanoic acid CAS Name: 2-amino-3-[1-(2,6-diamino-1-oxohexyl)-2-[(2-nitrophenyl)thio]-3-indolyl]propanoic acid IUPAC Name: 2-amino-3-[1-(2,6-diaminohexanoyl)-2-(2-nitrophenyl)sulfanylindol-3-yl]propanoic acid Traditional Name: 2-amino-3-[1-(2,6-diaminohexanoyl)-2-[(2-nitrophenyl)thio]indol-3-yl]propionic acid Formula: C23H27N5O5S MolecularWeight: 485.55598

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=C(N2C(=O)C(CCCCN)N)SC3=CC=CC=C3[N+](=O)[O-])CC(C(=O)O)N

Isomeric SMILES

C1=CC=C2C(=C1)C(=C(N2C(=O)C(CCCCN)N)SC3=CC=CC=C3[N+](=O)[O-])CC(C(=O)O)N

InChI

InChI=1S/C23H27N5O5S/c24-12-6-5-8-16(25)21(29)27-18-9-2-1-7-14(18)15(13-17(26)23(30)31)22(27)34-20-11-4-3-10-19(20)28(32)33/h1-4,7,9-11,16-17H,5-6,8,12-13,24-26H2,(H,30,31)