
 CHEMBL406533

150155  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL406533

>  <PubChem CID>
44408952

>  <Formula>
C53H73N11O11S2

>  <Molecular Weight>
1104.353000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(8S,11S,14S,17S,20S)-11-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-17,20-dibenzyl-2,10,13,16,19-pentaoxospiro[5,6-dithia-1,9,12,15,18-pentazabicyclo[16.2.2]docosane-4,1'-cyclohexane]-8-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C2CSSC3(CCCCC3)CC(=O)N4CCN(C(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5)C(=O)C4CC6=CC=CC=C6

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]2CSSC3(CCCCC3)CC(=O)N4CCN([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5)C(=O)[C@@H]4CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C53H73N11O11S2/c1-32(2)25-36(46(69)57-30-44(56)67)60-49(72)39-17-12-22-63(39)51(74)38-31-76-77-53(20-10-5-11-21-53)29-45(68)62-23-24-64(52(75)41(62)27-34-15-8-4-9-16-34)40(26-33-13-6-3-7-14-33)50(73)58-35(18-19-42(54)65)47(70)59-37(28-43(55)66)48(71)61-38/h3-4,6-9,13-16,32,35-41H,5,10-12,17-31H2,1-2H3,(H2,54,65)(H2,55,66)(H2,56,67)(H,57,69)(H,58,73)(H,59,70)(H,60,72)(H,61,71)/t35-,36-,37-,38+,39-,40-,41-/m0/s1

>  <InChI Key>
FAZXDVQZRQAXAQ-MFVUMRCOSA-N

