(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-hexadecan-5-yloxy-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-hexadecan-5-yloxy-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-5-(1-butyldodecoxy)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-hexadecan-5-yloxy-5-oxopentanoic acid IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecan-5-yloxy-5-oxopentanoic acid Traditional Name: (2S)-5-(1-butyldodecoxy)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-keto-valeric acid Formula: C36H54N8O5 MolecularWeight: 678.86456

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CCCC)OC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

Isomeric SMILES

CCCCCCCCCCCC(CCCC)OC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C36H54N8O5/c1-4-6-8-9-10-11-12-13-14-16-28(15-7-5-2)49-30(45)22-21-29(35(47)48)41-34(46)25-17-19-27(20-18-25)44(3)24-26-23-39-33-31(40-26)32(37)42-36(38)43-33/h17-20,23,28-29H,4-16,21-22,24H2,1-3H3,(H,41,46)(H,47,48)(H4,37,38,39,42,43)/t28?,29-/m0/s1