4-[[(2R)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-6-[2-[2,4-dimethoxy-3,6-bis(oxidanyl)phenyl]sulfanylethanoylamino]hexanoyl]amino]butanoic acid

Systemtic Name: 4-[[(2R)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-6-[2-[2,4-dimethoxy-3,6-bis(oxidanyl)phenyl]sulfanylethanoylamino]hexanoyl]amino]butanoic acid Openeye Name: 4-[[(2R)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-6-[[2-(3,6-dihydroxy-2,4-dimethoxy-phenyl)sulfanylacetyl]amino]hexanoyl]amino]butanoic acid CAS Name: 4-[[(2R)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-6-[[2-[(3,6-dihydroxy-2,4-dimethoxyphenyl)thio]-1-oxoethyl]amino]-1-oxohexyl]amino]butanoic acid IUPAC Name: 4-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[2-(3,6-dihydroxy-2,4-dimethoxyphenyl)sulfanylacetyl]amino]hexanoyl]amino]butanoic acid Traditional Name: 4-[[(2R)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-6-[[2-[(3,6-dihydroxy-2,4-dimethoxy-phenyl)thio]acetyl]amino]hexanoyl]amino]butyric acid Formula: C25H40N4O9S MolecularWeight: 572.6715

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCCCNC(=O)CSC1=C(C=C(C(=C1OC)O)OC)O)C(=O)NCCCC(=O)O)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@H](CCCCNC(=O)CSC1=C(C=C(C(=C1OC)O)OC)O)C(=O)NCCCC(=O)O)N

InChI

InChI=1S/C25H40N4O9S/c1-14(2)20(26)25(36)29-15(24(35)28-11-7-9-19(32)33)8-5-6-10-27-18(31)13-39-23-16(30)12-17(37-3)21(34)22(23)38-4/h12,14-15,20,30,34H,5-11,13,26H2,1-4H3,(H,27,31)(H,28,35)(H,29,36)(H,32,33)/t15-,20+/m1/s1