(4S,19S)-1-Amino-19-({(3S,9S,11R,15R,21S,24S)-15-({(2S)-4-amino-1-[(2-{[(2S)-1-{[(3S,9S,11R,15R,18S,21S)-3-[(2S)-2-butanyl]-15-{[(2S)-3-carboxy-1-{[(1S)-1-carboxy-3-methylbutyl]amino}-1-oxo-2-propanyl ]carbamoyl}-18,21-diisobutyl-2,5,8,17,20,23-hexaoxo-13-thia-1,4,7,16,19,22-hexaazaspiro[10.12]tricos-9-yl]amino}-3-(1H-imidazol-5-yl)-1-oxo-2-propanyl]amino}-2-oxoethyl)amino]-1,4-dioxo-2-butanyl}carb amoyl)-21-[(1R)-1-hydroxyethyl]-3-isobutyl-24-isopropyl-2,5,8,17,20,23,26-heptaoxo-13-thia-1,4,7,16,19,22,25-heptaazaspiro[10.15]hexacos-9-yl}carbamoyl)-4-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexao xo-3,6,9,12,15,18-hexaazahenicosan-21-oic acid (non-preferred name)

More details:

• Systematic name

  (4S,19S)-1-Amino-19-({(3S,9S,11R,15R,21S,24S)-15-({(2S)-4-amino-1-[(2-{[(2S)-1-{[(3S,9S,11R,15R,18S,21S)-3-[(2S)-2-butanyl]-15-{[(2S)-3-carboxy-1-{[(1S)-1-carboxy-3-methylbutyl]amino}-1-oxo-2-propanyl ]carbamoyl}-18,21-diisobutyl-2,5,8,17,20,23-hexaoxo-13-thia-1,4,7,16,19,22-hexaazaspiro[10.12]tricos-9-yl]amino}-3-(1H-imidazol-5-yl)-1-oxo-2-propanyl]amino}-2-oxoethyl)amino]-1,4-dioxo-2-butanyl}carb amoyl)-21-[(1R)-1-hydroxyethyl]-3-isobutyl-24-isopropyl-2,5,8,17,20,23,26-heptaoxo-13-thia-1,4,7,16,19,22,25-heptaazaspiro[10.15]hexacos-9-yl}carbamoyl)-4-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexao xo-3,6,9,12,15,18-hexaazahenicosan-21-oic acid (non-preferred name)

• SMILES

  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C[C@@]2(CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC2=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)NC1=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSC[C@@]2(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC3=CN=CN3)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1

• Std. InChi

  InChI=1S/C99H152N32O34S2/c1-14-48(12)78-94(161)131-98(39-167-38-64(90(157)121-59(23-76(145)146)88(155)122-60(95(162)163)18-46(8)9)125-84(151)52(15-43(2)3)119-85(152)53(16-44(4)5)126-96(98)164)24-61(83(150)110-36-74(142)127-78)123-86(153)56(20-51-28-103-42-113-51)116-72(140)33-108-81(148)57(21-65(101)133)120-89(156)63-37-166-40-99(97(165)129-77(47(10)11)93(160)128-79(49(13)132)92(159)111-35-73(141)118-63)25-62(82(149)109-34-71(139)115-54(17-45(6)7)91(158)130-99)124-87(154)58(22-75(143)144)117-70(138)32-106-68(136)30-104-67(135)29-105-69(137)31-107-80(147)55(114-66(134)26-100)19-50-27-102-41-112-50/h27-28,41-49,52-64,77-79,132H,14-26,29-40,100H2,1-13H3,(H2,101,133)(H,102,112)(H,103,113)(H,104,135)(H,105,137)(H,106,136)(H,107,147)(H,108,148)(H,109,149)(H,110,150)(H,111,159)(H,114,134)(H,115,139)(H,116,140)(H,117,138)(H,118,141)(H,119,152)(H,120,156)(H,121,157)(H,122,155)(H,123,153)(H,124,154)(H,125,151)(H,126,164)(H,127,142)(H,128,160)(H,129,165)(H,130,158)(H,131,161)(H,143,144)(H,145,146)(H,162,163)/t48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,77-,78-,79-,98-,99-/m0/s1

• Std. InChIKey

  AXDPBAOMGSGZMT-PMTSSQHDSA-N

• Cite this record

  CSID:78442587, http://www.chemspider.com/Chemical-Structure.78442587.html (accessed 20:02, Apr 25, 2024)