
 CHEMBL413706

138140  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413706

>  <PubChem CID>
44386184

>  <Formula>
C45H65N15O11S2

>  <Molecular Weight>
1056.229000

>  <IUPAC Name>
(4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-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>
-4.6

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)N(C)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>
C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)N(C)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/C45H65N15O11S2/c1-24(37(64)54-28(14-9-17-52-45(50)51)39(66)53-21-36(49)63)60(2)44(71)33-23-73-72-22-27(46)38(65)56-30(18-25-10-5-3-6-11-25)42(69)57-31(19-26-12-7-4-8-13-26)41(68)55-29(15-16-34(47)61)40(67)58-32(20-35(48)62)43(70)59-33/h3-8,10-13,24,27-33H,9,14-23,46H2,1-2H3,(H2,47,61)(H2,48,62)(H2,49,63)(H,53,66)(H,54,64)(H,55,68)(H,56,65)(H,57,69)(H,58,67)(H,59,70)(H4,50,51,52)/t24-,27-,28+,29-,30-,31+,32+,33+/m1/s1

>  <InChI Key>
MRVOTHATABSGOF-RKZRIXJTSA-N

