N-(4-{[(2-Amino-4-oxo-4,8-dihydro-6-pteridinyl)methyl]amino}benzoyl)-L-γ-glutamyl-L-α-aspartyl-L-arginyl-L-α-aspartyl-3-[(2-{[(2-{(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetram ethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadec-17-yl}ethoxy)carbonyl]oxy}ethyl)disulfanyl]-L-alanine

More details:

• Systematic name

  N-(4-{[(2-Amino-4-oxo-4,8-dihydro-6-pteridinyl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-alpha-aspartyl-L-arginyl-L-alpha-aspartyl-3-[(2-{[(2-{(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetram ethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadec-17-yl}ethoxy)carbonyl]oxy}ethyl)disulfanyl]-L-alanine

• SMILES

  [H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC(=O)OCCN1[C@H]2[C@@H]1C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]([C@H](CCC2)C)O)C)(C)C)O)/C(=C/c3csc(n3)C)/C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)c4ccc(cc4)NCc5c[nH]c-6nc(nc(=O)c6n5)N

• Std. InChi

  InChI=1S/C67H92N16O22S3/c1-32-9-7-11-45-46(26-47(33(2)23-38-30-106-35(4)74-38)105-52(90)27-48(84)67(5,6)55(92)34(3)54(32)91)83(45)19-20-103-66(102)104-21-22-107-108-31-44(63(100)101)80-60(96)43(25-51(88)89)79-58(94)40(10-8-18-71-64(68)69)77-59(95)42(24-50(86)87)76-49(85)17-16-41(62(98)99)78-57(93)36-12-14-37(15-13-36)72-28-39-29-73-56-53(75-39)61(97)82-65(70)81-56/h12-15,23,29-30,32,34,40-48,54,72,84,91H,7-11,16-22,24-28,31H2,1-6H3,(H,76,85)(H,77,95)(H,78,93)(H,79,94)(H,80,96)(H,86,87)(H,88,89)(H,98,99)(H,100,101)(H4,68,69,71)(H3,70,73,81,82,97)/b33-23+/t32-,34+,40-,41-,42-,43-,44-,45+,46-,47-,48-,54-,83?/m0/s1

• Std. InChIKey

  TURJYGRXEJIBGT-OCOMGVANSA-N

• Cite this record

  CSID:34993178, http://www.chemspider.com/Chemical-Structure.34993178.html (accessed 05:29, Jul 7, 2024)