
 CHEMBL2370626

187190  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370626

>  <PubChem CID>
73356143

>  <Formula>
C59H93N21O12S2

>  <Molecular Weight>
1352.648000

>  <IUPAC Name>
(3S,6R,9S,12S,15S,22R,25S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,24-hexaoxo-17,20-dithia-1,4,7,10,13,23-hexazabicyclo[23.3.0]octacosane-22-carboxamide

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSCCSCC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)N)C(=O)N)CCCN=C(N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSCCSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)N)C(=O)N)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C59H93N21O12S2/c1-3-33(2)47-55(91)76-40(15-9-23-70-59(66)67)56(92)80-24-10-16-44(80)54(90)77-42(48(61)84)31-93-25-26-94-32-43(53(89)75-38(13-7-21-68-57(62)63)50(86)74-39(51(87)79-47)14-8-22-69-58(64)65)78-52(88)41(28-34-11-5-4-6-12-34)73-46(83)30-71-45(82)29-72-49(85)37(60)27-35-17-19-36(81)20-18-35/h4-6,11-12,17-20,33,37-44,47,81H,3,7-10,13-16,21-32,60H2,1-2H3,(H2,61,84)(H,71,82)(H,72,85)(H,73,83)(H,74,86)(H,75,89)(H,76,91)(H,77,90)(H,78,88)(H,79,87)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t33-,37-,38-,39-,40-,41-,42-,43+,44-,47+/m0/s1

>  <InChI Key>
AVKXYIHXPWNSOJ-CRUWRZBZSA-N

