2-ethyl-7-methyl-5-[2-[[2-(naphthalen-1-ylmethyl)-3-pyrimidin-2-ylsulfanyl-propanoyl]amino]hexanoylamino]-4-oxidanyl-octanoic acid

Systemtic Name: 2-ethyl-7-methyl-5-[2-[[2-(naphthalen-1-ylmethyl)-3-pyrimidin-2-ylsulfanyl-propanoyl]amino]hexanoylamino]-4-oxidanyl-octanoic acid Openeye Name: 2-ethyl-4-hydroxy-7-methyl-5-[2-[[2-(1-naphthylmethyl)-3-pyrimidin-2-ylsulfanyl-propanoyl]amino]hexanoylamino]octanoic acid CAS Name: 2-ethyl-4-hydroxy-7-methyl-5-[[2-[[2-(1-naphthalenylmethyl)-1-oxo-3-(2-pyrimidinylthio)propyl]amino]-1-oxohexyl]amino]octanoic acid IUPAC Name: 2-ethyl-4-hydroxy-7-methyl-5-[2-[[2-(naphthalen-1-ylmethyl)-3-pyrimidin-2-ylsulfanylpropanoyl]amino]hexanoylamino]octanoic acid Traditional Name: 2-ethyl-4-hydroxy-7-methyl-5-[2-[[2-(1-naphthylmethyl)-3-(2-pyrimidylthio)propanoyl]amino]hexanoylamino]caprylic acid Formula: C35H48N4O5S MolecularWeight: 636.84442

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC(C)C)C(CC(CC)C(=O)O)O)NC(=O)C(CC1=CC=CC2=CC=CC=C21)CSC3=NC=CC=N3

Isomeric SMILES

CCCCC(C(=O)NC(CC(C)C)C(CC(CC)C(=O)O)O)NC(=O)C(CC1=CC=CC2=CC=CC=C21)CSC3=NC=CC=N3

InChI

InChI=1S/C35H48N4O5S/c1-5-7-16-29(33(42)39-30(19-23(3)4)31(40)21-24(6-2)34(43)44)38-32(41)27(22-45-35-36-17-11-18-37-35)20-26-14-10-13-25-12-8-9-15-28(25)26/h8-15,17-18,23-24,27,29-31,40H,5-7,16,19-22H2,1-4H3,(H,38,41)(H,39,42)(H,43,44)