methyl 4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-6-methyl-3-sulfanyl-heptanoate

Systemtic Name: methyl 4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-6-methyl-3-sulfanyl-heptanoate Openeye Name: methyl 4-[[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]carbamoyl]-6-methyl-3-sulfanyl-heptanoate CAS Name: 4-[[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-oxomethyl]-3-mercapto-6-methylheptanoic acid methyl ester IUPAC Name: methyl 4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate Traditional Name: 4-[[(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]carbamoyl]-3-mercapto-6-methyl-enanthic acid methyl ester Formula: C22H31N3O4S MolecularWeight: 433.56424

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(CC(=O)OC)S)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC

Isomeric SMILES

CC(C)CC(C(CC(=O)OC)S)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC

InChI

InChI=1S/C22H31N3O4S/c1-13(2)9-16(19(30)11-20(26)29-4)21(27)25-18(22(28)23-3)10-14-12-24-17-8-6-5-7-15(14)17/h5-8,12-13,16,18-19,24,30H,9-11H2,1-4H3,(H,23,28)(H,25,27)/t16?,18-,19?/m0/s1