
 CHEMBL3350125

149153  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3350125

>  <PubChem CID>
10011419

>  <Formula>
C51H73N13O10S2

>  <Molecular Weight>
1092.346000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10S,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-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>
0.1

>  <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)CC4=CC=CC=C4)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=CC=C4)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/C51H73N13O10S2/c1-30(2)42-48(73)61-36(26-39(52)65)45(70)62-37(49(74)64-23-13-19-38(64)47(72)59-33(18-12-22-56-50(54)55)43(68)57-28-40(53)66)29-75-76-51(20-10-5-11-21-51)27-41(67)58-34(24-31-14-6-3-7-15-31)44(69)60-35(46(71)63-42)25-32-16-8-4-9-17-32/h3-4,6-9,14-17,30,33-38,42H,5,10-13,18-29H2,1-2H3,(H2,52,65)(H2,53,66)(H,57,68)(H,58,67)(H,59,72)(H,60,69)(H,61,73)(H,62,70)(H,63,71)(H4,54,55,56)/t33-,34+,35-,36-,37+,38-,42-/m0/s1

>  <InChI Key>
AUPQOJCSCYBFTO-MJQIKENPSA-N

