
 CHEMBL558950

159164  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL558950

>  <PubChem CID>
45270786

>  <Formula>
C57H77N13O10S2

>  <Molecular Weight>
1168.444000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-22-benzhydryl-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N6CCCC6C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC2(CCCCC2)CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C57H77N13O10S2/c1-34(2)47-53(78)66-40(30-43(58)71)50(75)67-41(55(80)70-28-16-24-42(70)52(77)64-38(23-15-27-62-56(60)61)49(74)63-32-44(59)72)33-81-82-57(25-13-6-14-26-57)31-45(73)68-48(46(36-19-9-4-10-20-36)37-21-11-5-12-22-37)54(79)65-39(51(76)69-47)29-35-17-7-3-8-18-35/h3-5,7-12,17-22,34,38-42,46-48H,6,13-16,23-33H2,1-2H3,(H2,58,71)(H2,59,72)(H,63,74)(H,64,77)(H,65,79)(H,66,78)(H,67,75)(H,68,73)(H,69,76)(H4,60,61,62)/t38-,39-,40-,41-,42-,47-,48+/m0/s1

>  <InChI Key>
BYXVZRTUXLLPFS-HMCUWELVSA-N

