
 CHEMBL384836

141145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL384836

>  <PubChem CID>
44280339

>  <Formula>
C50H67N11O11S2

>  <Molecular Weight>
1062.272000

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

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

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

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N([C@@H](CSSC[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=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)C)O

>  <InChI Std. ID>
InChI=1S/C50H67N11O11S2/c1-27(62)41(43(53)65)59-49(71)40-26-74-73-25-39(58-44(66)34(52)21-30-16-18-32(64)19-17-30)48(70)56-37(22-29-11-5-4-6-12-29)46(68)57-38(23-31-24-54-35-14-8-7-13-33(31)35)47(69)55-36(15-9-10-20-51)45(67)60-42(28(2)63)50(72)61(40)3/h4-8,11-14,16-19,24,27-28,34,36-42,54,62-64H,9-10,15,20-23,25-26,51-52H2,1-3H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,71)(H,60,67)/t27-,28-,34-,36+,37+,38+,39-,40+,41+,42+/m1/s1

>  <InChI Key>
BJGMUCNXLCWWGI-ARBHAYAYSA-N

