
 CHEMBL413249

134136  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413249

>  <PubChem CID>
44386247

>  <Formula>
C44H62N14O12S2

>  <Molecular Weight>
1043.186000

>  <IUPAC Name>
(4R,7S,10R,13S,16R)-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>
-4.5

>  <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)C1CSSCCC(=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

>  <Isomeric SMILES>
CN(CC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)C(=O)[C@@H]1CSSCCC(=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

>  <InChI Std. ID>
InChI=1S/C44H62N14O12S2/c1-58(22-37(64)52-27(8-5-16-50-44(48)49)38(65)51-21-35(47)62)43(70)32-23-72-71-17-15-36(63)53-29(19-25-9-11-26(59)12-10-25)40(67)55-30(18-24-6-3-2-4-7-24)41(68)54-28(13-14-33(45)60)39(66)56-31(20-34(46)61)42(69)57-32/h2-4,6-7,9-12,27-32,59H,5,8,13-23H2,1H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,65)(H,52,64)(H,53,63)(H,54,68)(H,55,67)(H,56,66)(H,57,69)(H4,48,49,50)/t27-,28-,29-,30+,31+,32+/m1/s1

>  <InChI Key>
MBEFURHAFPYULD-OXAAXGNVSA-N

