(2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}-5-oxopentanoic acid) (non-preferred name) (Q27453118)

(2s,2's)-5,5'-(Nonane-1,9-Diyldiimino)bis(2-{[(4-{[(2,4-Diaminopteridin-6-Yl)methyl](Methyl)amino}phenyl)carbonyl]amino}-5-Oxopentanoic Acid) (Non-Preferred Name) (English)

19 October 2016

chemical formula

C₄₉H₆₂N₁₈O₈

1 reference

(2s,2's)-5,5'-(Nonane-1,9-Diyldiimino)bis(2-{[(4-{[(2,4-Diaminopteridin-6-Yl)methyl](Methyl)amino}phenyl)carbonyl]amino}-5-Oxopentanoic Acid) (Non-Preferred Name) (English)

19 October 2016

canonical SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)NCCCCCCCCCNC(=O)CCC(C(=O)O)NC(=O)C4=CC=C(C=C4)N(C)CC5=CN=C6C(=N5)C(=NC(=N6)N)N)C(=O)O

1 reference

(2s,2's)-5,5'-(Nonane-1,9-Diyldiimino)bis(2-{[(4-{[(2,4-Diaminopteridin-6-Yl)methyl](Methyl)amino}phenyl)carbonyl]amino}-5-Oxopentanoic Acid) (Non-Preferred Name) (English)

19 October 2016

isomeric SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)C4=CC=C(C=C4)N(C)CC5=CN=C6C(=N5)C(=NC(=N6)N)N)C(=O)O

1 reference

(2s,2's)-5,5'-(Nonane-1,9-Diyldiimino)bis(2-{[(4-{[(2,4-Diaminopteridin-6-Yl)methyl](Methyl)amino}phenyl)carbonyl]amino}-5-Oxopentanoic Acid) (Non-Preferred Name) (English)

InChI=1S/C49H62N18O8/c1-66(26-30-24-56-42-38(58-30)40(50)62-48(52)64-42)32-14-10-28(11-15-32)44(70)60-34(46(72)73)18-20-36(68)54-22-8-6-4-3-5-7-9-23-55-37(69)21-19-35(47(74)75)61-45(71)29-12-16-33(17-13-29)67(2)27-31-25-57-43-39(59-31)41(51)63-49(53)65-43/h10-17,24-25,34-35H,3-9,18-23,26-27H2,1-2H3,(H,54,68)(H,55,69)(H,60,70)(H,61,71)(H,72,73)(H,74,75)(H4,50,52,56,62,64)(H4,51,53,57,63,65)/t34-,35-/m0/s1

19 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

FRPAIDUZEKEEIT-PXLJZGITSA-N

1 reference

(2s,2's)-5,5'-(Nonane-1,9-Diyldiimino)bis(2-{[(4-{[(2,4-Diaminopteridin-6-Yl)methyl](Methyl)amino}phenyl)carbonyl]amino}-5-Oxopentanoic Acid) (Non-Preferred Name) (English)

19 October 2016

1 reference

(2S,2'S)-5,5'-(1,9-Nonanediyldiimino)bis{2-[(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-oxopentanoic acid} (English)

19 October 2016

2 references

(2s,2's)-5,5'-(Nonane-1,9-Diyldiimino)bis(2-{[(4-{[(2,4-Diaminopteridin-6-Yl)methyl](Methyl)amino}phenyl)carbonyl]amino}-5-Oxopentanoic Acid) (Non-Preferred Name) (English)