methyl (2S)-2-[[(E,2R,5S,6S)-5-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-6-methyl-2-propan-2-yl-oct-3-enoyl]amino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[(E,2R,5S,6S)-5-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-6-methyl-2-propan-2-yl-oct-3-enoyl]amino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[(E,2R,5S,6S)-5-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-2-isopropyl-6-methyl-oct-3-enoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[(E,2R,5S,6S)-5-[[(2R)-2-amino-3-mercaptopropyl]amino]-6-methyl-1-oxo-2-propan-2-yloct-3-enyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(E,2R,5S,6S)-5-[[(2R)-2-amino-3-sulfanylpropyl]amino]-6-methyl-2-propan-2-yloct-3-enoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[(E,2R,5S,6S)-5-[[(2R)-2-amino-3-mercapto-propyl]amino]-2-isopropyl-6-methyl-oct-3-enoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C21H41N3O3S2 MolecularWeight: 447.69854

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C=CC(C(C)C)C(=O)NC(CCSC)C(=O)OC)NCC(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](/C=C/[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)OC)NC[C@H](CS)N

InChI

InChI=1S/C21H41N3O3S2/c1-7-15(4)18(23-12-16(22)13-28)9-8-17(14(2)3)20(25)24-19(10-11-29-6)21(26)27-5/h8-9,14-19,23,28H,7,10-13,22H2,1-6H3,(H,24,25)/b9-8+/t15-,16+,17-,18+,19-/m0/s1