
 CHEMBL405672

147152  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL405672

>  <PubChem CID>
44309205

>  <Formula>
C53H71N11O10S2

>  <Molecular Weight>
1086.338000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)N)NC(=O)C1C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C5CC6=CC=CC=C6CN5)(C)C

>  <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)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@H]5CC6=CC=CC=C6CN5)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C53H71N11O10S2/c1-28(2)42(45(55)67)62-52(74)44-53(4,5)76-75-27-41(61-47(69)38-23-31-12-6-7-13-32(31)25-57-38)50(72)59-39(22-30-17-19-34(66)20-18-30)48(70)60-40(24-33-26-56-36-15-9-8-14-35(33)36)49(71)58-37(16-10-11-21-54)46(68)63-43(29(3)65)51(73)64-44/h6-9,12-15,17-20,26,28-29,37-44,56-57,65-66H,10-11,16,21-25,27,54H2,1-5H3,(H2,55,67)(H,58,71)(H,59,72)(H,60,70)(H,61,69)(H,62,74)(H,63,68)(H,64,73)/t29-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1

>  <InChI Key>
AEKGFWYAAMLPJX-NHDTUFRESA-N

