
 CHEMBL553710

150154  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL553710

>  <PubChem CID>
45267363

>  <Formula>
C51H73N13O11S2

>  <Molecular Weight>
1108.345000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-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>
-0.3

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <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)CC4=CC=C(C=C4)O)C(=O)N5CCCC5C(=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)CC4=CC=C(C=C4)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C51H73N13O11S2/c1-29(2)42-48(74)61-36(25-39(52)66)45(71)62-37(49(75)64-22-10-14-38(64)47(73)59-33(13-9-21-56-50(54)55)43(69)57-27-40(53)67)28-76-77-51(19-7-4-8-20-51)26-41(68)58-34(24-31-15-17-32(65)18-16-31)44(70)60-35(46(72)63-42)23-30-11-5-3-6-12-30/h3,5-6,11-12,15-18,29,33-38,42,65H,4,7-10,13-14,19-28H2,1-2H3,(H2,52,66)(H2,53,67)(H,57,69)(H,58,68)(H,59,73)(H,60,70)(H,61,74)(H,62,71)(H,63,72)(H4,54,55,56)/t33-,34-,35-,36-,37-,38-,42-/m0/s1

>  <InChI Key>
FTPKAQCWQHOBMR-GPHUSYHNSA-N

