
 CHEMBL411420

139140  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411420

>  <PubChem CID>
44320759

>  <Formula>
C43H68N14O12S2

>  <Molecular Weight>
1037.223000

>  <IUPAC Name>
(4S,7S,10S,13S,16S)-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-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N(C)CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C43H68N14O12S2/c1-5-23(3)36-41(67)53-27(13-14-31(44)58)38(64)54-29(19-32(45)59)39(65)55-30(42(68)57(4)21-35(62)51-26(8-7-16-49-43(47)48)37(63)50-20-33(46)60)22-71-70-17-15-34(61)52-28(40(66)56-36)18-24-9-11-25(12-10-24)69-6-2/h9-12,23,26-30,36H,5-8,13-22H2,1-4H3,(H2,44,58)(H2,45,59)(H2,46,60)(H,50,63)(H,51,62)(H,52,61)(H,53,67)(H,54,64)(H,55,65)(H,56,66)(H4,47,48,49)/t23-,26-,27-,28-,29-,30+,36-/m0/s1

>  <InChI Key>
RQQSHNHZXQEALC-HUYCAUCESA-N

