2-[1-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-oxidanylidene-3-(phenethylamino)propyl]sulfanylethyl ethanoate

Systemtic Name: 2-[1-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-oxidanylidene-3-(phenethylamino)propyl]sulfanylethyl ethanoate Openeye Name: 2-[1-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-oxo-3-(phenethylamino)propyl]sulfanylethyl acetate CAS Name: acetic acid 2-[[1-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-3-oxo-3-(phenethylamino)propyl]thio]ethyl ester IUPAC Name: 2-[1-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-oxo-3-(phenethylamino)propyl]sulfanylethyl acetate Traditional Name: acetic acid 2-[[1-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-keto-3-(phenethylamino)propyl]thio]ethyl ester Formula: C41H69N5O7S MolecularWeight: 776.08086

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)NCCC2=CC=CC=C2)SCCOC(=O)C)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

Isomeric SMILES

CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)NCCC2=CC=CC=C2)SCCOC(=O)C)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

InChI

InChI=1S/C41H69N5O7S/c1-12-29(6)39(45(10)41(51)37(27(2)3)43-40(50)38(28(4)5)44(8)9)33(52-11)25-36(49)46-22-16-19-32(46)34(54-24-23-53-30(7)47)26-35(48)42-21-20-31-17-14-13-15-18-31/h13-15,17-18,27-29,32-34,37-39H,12,16,19-26H2,1-11H3,(H,42,48)(H,43,50)