
 CHEMBL384813

145149  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL384813

>  <PubChem CID>
44285313

>  <Formula>
C51H68IN13O10S2

>  <Molecular Weight>
1214.210000

>  <IUPAC Name>
(4S,7R,10S,13S,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-[(4-iodophenyl)methyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)I)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)I)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C51H68IN13O10S2/c1-26(66)39(42(54)68)63-49(75)41-51(3,4)77-76-25-38(62-43(69)33(53)21-28-11-6-5-7-12-28)47(73)60-36(22-29-16-18-31(52)19-17-29)45(71)61-37(23-30-24-58-34-14-9-8-13-32(30)34)46(72)59-35(15-10-20-57-50(55)56)44(70)64-40(27(2)67)48(74)65-41/h5-9,11-14,16-19,24,26-27,33,35-41,58,66-67H,10,15,20-23,25,53H2,1-4H3,(H2,54,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)(H4,55,56,57)/t26-,27-,33-,35+,36+,37+,38+,39+,40-,41+/m1/s1

>  <InChI Key>
AFOIEYUTFXWKLV-ZKLLZQCYSA-N

