(3S)-3,6-Diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydro-4-pyrimidinyl]-8-[(carbamoylamino)methylene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexade can-5-yl]methyl}hexanamide - (3S)-3,6-diamino-N-({(2S,5S,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydro-4-pyrimidinyl]-8-[(carbamoylamino)methylene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13 -pentaazacyclohexadecan-5-yl}methyl)hexanamide (1:1)

More details:

• Systematic name

  (3S)-3,6-Diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydro-4-pyrimidinyl]-8-[(carbamoylamino)methylene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexade can-5-yl]methyl}hexanamide - (3S)-3,6-diamino-N-({(2S,5S,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydro-4-pyrimidinyl]-8-[(carbamoylamino)methylene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13 -pentaazacyclohexadecan-5-yl}methyl)hexanamide (1:1)

• SMILES

  C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)/C(=C/NC(N)=O)/NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O)[C@H]1CCN=C(N)N1.NC1N[C@H](CCN=1)[C@@H]1NC(=O)/C(=C/NC(N)=O)/NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O

• Std. InChi

  InChI=1S/C25H44N14O8.C25H44N14O7/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b15-9-;16-10-/t11-,12-,13+,14-,16-,18-;11-,12-,13-,14+,15-,18-/m00/s1

• Std. InChIKey

  VCOPTHOUUNAYKQ-STLLQGDQSA-N

• Cite this record

  CSID:114547589, http://www.chemspider.com/Chemical-Structure.114547589.html (accessed 16:37, May 3, 2024)