
 CHEMBL3813771

136138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3813771

>  <PubChem CID>
127051498

>  <Formula>
C44H67N11O12S2

>  <Molecular Weight>
1006.205000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N(C(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)C)CC(=O)N)CCC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@@H](CSSCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C44H67N11O12S2/c1-6-24(4)37-42(65)50-27(13-14-33(45)57)39(62)52-30(20-34(46)58)43(66)54(5)32(22-69-68-17-15-36(60)49-29(40(63)53-37)19-25-9-11-26(56)12-10-25)44(67)55-16-7-8-31(55)41(64)51-28(18-23(2)3)38(61)48-21-35(47)59/h9-12,23-24,27-32,37,56H,6-8,13-22H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,65)(H,51,64)(H,52,62)(H,53,63)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1

>  <InChI Key>
ACRLKJIGBWMUPE-VNHOCEMUSA-N

