2-azanyl-3-[2-[3-(1H-indol-2-ylcarbonylamino)-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethylsulfanyl]propanoic acid

Systemtic Name: 2-azanyl-3-[2-[3-(1H-indol-2-ylcarbonylamino)-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethylsulfanyl]propanoic acid Openeye Name: 2-amino-3-[2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethylsulfanyl]propanoic acid CAS Name: 2-amino-3-[2-[3-[[1H-indol-2-yl(oxo)methyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethylthio]propanoic acid IUPAC Name: 2-amino-3-[2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethylsulfanyl]propanoic acid Traditional Name: 2-amino-3-[2-[3-(1H-indole-2-carbonylamino)-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethylthio]propionic acid Formula: C29H27N5O4S MolecularWeight: 541.62078

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CCSCC(C(=O)O)N)NC(=O)C4=CC5=CC=CC=C5N4

Isomeric SMILES

C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CCSCC(C(=O)O)N)NC(=O)C4=CC5=CC=CC=C5N4

InChI

InChI=1S/C29H27N5O4S/c30-21(29(37)38)17-39-15-14-34-24-13-7-5-11-20(24)25(18-8-2-1-3-9-18)32-26(28(34)36)33-27(35)23-16-19-10-4-6-12-22(19)31-23/h1-13,16,21,26,31H,14-15,17,30H2,(H,33,35)(H,37,38)