
 CHEMBL1163473

125129  0  0  0  0  0  0  0  0999 V2000
    3.3833    7.4959   -2.8159 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1163473

>  <PubChem CID>
10898324

>  <Formula>
C46H59N9O9S2

>  <Molecular Weight>
946.152000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-amino-10-(4-aminobutyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)O)NC(=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)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C46H59N9O9S2/c1-26(2)39(46(63)64)55-45(62)38-25-66-65-24-32(48)40(57)51-35(20-27-10-4-3-5-11-27)42(59)53-37(22-29-23-49-33-13-7-6-12-31(29)33)44(61)50-34(14-8-9-19-47)41(58)52-36(43(60)54-38)21-28-15-17-30(56)18-16-28/h3-7,10-13,15-18,23,26,32,34-39,49,56H,8-9,14,19-22,24-25,47-48H2,1-2H3,(H,50,61)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,55,62)(H,63,64)/t32-,34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
CDZMIZGQMXJALK-YRVFCXMDSA-N

