
 CHEMBL410025

135137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL410025

>  <PubChem CID>
44385835

>  <Formula>
C44H63N15O11S2

>  <Molecular Weight>
1042.202000

>  <IUPAC Name>
(4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-N-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
-5.0

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CN(CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)C(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)N

>  <Isomeric SMILES>
CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)C(=O)[C@@H]1CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C44H63N15O11S2/c1-59(21-36(63)53-27(13-8-16-51-44(49)50)38(65)52-20-35(48)62)43(70)32-23-72-71-22-26(45)37(64)55-29(17-24-9-4-2-5-10-24)41(68)56-30(18-25-11-6-3-7-12-25)40(67)54-28(14-15-33(46)60)39(66)57-31(19-34(47)61)42(69)58-32/h2-7,9-12,26-32H,8,13-23,45H2,1H3,(H2,46,60)(H2,47,61)(H2,48,62)(H,52,65)(H,53,63)(H,54,67)(H,55,64)(H,56,68)(H,57,66)(H,58,69)(H4,49,50,51)/t26-,27+,28-,29-,30+,31+,32+/m1/s1

>  <InChI Key>
KAZBKWMCUXNJLB-ZQMWXFQRSA-N

