(2R)-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,41R,44R,47S,50S,53R,56R,65S)-44-Amino-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-65-(carboxycarbonyl)- 25-isopropyl-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^19,56 .3^28,53.0^9,13]triheptacont-31-yl](hydroxy)acetic acid

More details:

• Systematic name

  (2R)-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,41R,44R,47S,50S,53R,56R,65S)-44-Amino-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-65-(carboxycarbonyl)- 25-isopropyl-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3~19,56~ .3~28,53~.0~9,13~]triheptacont-31-yl](hydroxy)acetic acid

• SMILES

  CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]2NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)C4NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CS[C@@H]4C)C(=O)N[C@@H](CSC2C)C(=O)N3)NC1=O)[C@@H](O)C(O)=O)C(=O)C(O)=O

• Std. InChi

  InChI=1S/C90H125N25O26S3/c1-43(2)66-85(135)110-59-41-142-40-58-80(130)109-60-42-144-45(4)68(87(137)106-55(76(126)111-66)34-48-22-12-7-13-23-48)112-77(127)54(33-47-20-10-6-11-21-47)105-83(133)61-26-17-31-115(61)65(119)38-99-73(123)53(32-46-18-8-5-9-19-46)104-79(129)57(107-81(60)131)36-96-29-15-14-24-50(70(120)88(138)139)101-86(136)67(113-78(128)56(35-63(93)117)100-64(118)37-98-84(134)69(114-82(59)132)71(121)89(140)141)44(3)143-39-49(91)72(122)102-51(25-16-30-97-90(94)95)74(124)103-52(75(125)108-58)27-28-62(92)116/h5-13,18-23,43-45,49-61,66-69,71,96,121H,14-17,24-42,91H2,1-4H3,(H2,92,116)(H2,93,117)(H,98,134)(H,99,123)(H,100,118)(H,101,136)(H,102,122)(H,103,124)(H,104,129)(H,105,133)(H,106,137)(H,107,131)(H,108,125)(H,109,130)(H,110,135)(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,138,139)(H,140,141)(H4,94,95,97)/t44-,45?,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67?,68+,69+,71-/m1/s1

• Std. InChIKey

  XVMBAMGBVVODFD-CKPAECAUSA-N

• Cite this record

  CSID:78442955, http://www.chemspider.com/Chemical-Structure.78442955.html (accessed 02:36, Jun 7, 2024)