
 CHEMBL265119

136138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL265119

>  <PubChem CID>
44386131

>  <Formula>
C44H63N15O12S2

>  <Molecular Weight>
1058.201000

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

>  <XlogP>
-5.3

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
16

>  <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=C(C=C3)O)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=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C44H63N15O12S2/c1-59(20-36(64)53-27(8-5-15-51-44(49)50)38(66)52-19-35(48)63)43(71)32-22-73-72-21-26(45)37(65)55-29(17-24-9-11-25(60)12-10-24)41(69)56-30(16-23-6-3-2-4-7-23)40(68)54-28(13-14-33(46)61)39(67)57-31(18-34(47)62)42(70)58-32/h2-4,6-7,9-12,26-32,60H,5,8,13-22,45H2,1H3,(H2,46,61)(H2,47,62)(H2,48,63)(H,52,66)(H,53,64)(H,54,68)(H,55,65)(H,56,69)(H,57,67)(H,58,70)(H4,49,50,51)/t26-,27-,28-,29-,30+,31+,32+/m1/s1

>  <InChI Key>
XZTXFSDOTYOJEJ-XMMWIWGISA-N

