
 CHEMBL437631

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

>  <Chemical Name>
CHEMBL437631

>  <PubChem CID>
44386245

>  <Formula>
C45H65N13O11S2

>  <Molecular Weight>
1028.215000

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

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N(C)C(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)N(C)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)C(C)C)CC2=CC=CC=C2)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C45H65N13O11S2/c1-24(2)37-43(68)55-32(21-34(46)60)41(66)56-33(44(69)58(4)25(3)38(63)53-29(11-8-17-50-45(48)49)39(64)51-22-35(47)61)23-71-70-18-16-36(62)52-30(20-27-12-14-28(59)15-13-27)40(65)54-31(42(67)57-37)19-26-9-6-5-7-10-26/h5-7,9-10,12-15,24-25,29-33,37,59H,8,11,16-23H2,1-4H3,(H2,46,60)(H2,47,61)(H,51,64)(H,52,62)(H,53,63)(H,54,65)(H,55,68)(H,56,66)(H,57,67)(H4,48,49,50)/t25-,29+,30-,31+,32+,33+,37-/m1/s1

>  <InChI Key>
FFHMMFXCDAAKNP-WZBMUOIOSA-N

