
 CHEMBL232501

144145  0  0  0  0  0  0  0  0999 V2000
   12.6361    7.3942   -8.9622 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL232501

>  <PubChem CID>
44429300

>  <Formula>
C46H73N11O12S2

>  <Molecular Weight>
1036.275000

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

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)N2)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)N)C(C)(C)C)CC(=O)N)CCC(=O)N)C(C)(C)C

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C(C)(C)C)CC(=O)N)CCC(=O)N)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C46H73N11O12S2/c1-10-69-26-13-11-25(12-14-26)20-29-41(65)56-36(45(4,5)6)43(67)52-27(15-16-32(47)58)39(63)53-30(21-33(48)59)40(64)55-31(23-71-70-18-17-35(61)51-29)42(66)57-37(46(7,8)9)44(68)54-28(19-24(2)3)38(62)50-22-34(49)60/h11-14,24,27-31,36-37H,10,15-23H2,1-9H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,68)(H,55,64)(H,56,65)(H,57,66)/t27-,28-,29-,30-,31-,36+,37+/m0/s1

>  <InChI Key>
DUQYFIXOZDQOES-CQRJDLEJSA-N

