
 CHEMBL2372415

160165  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  47   1  49  -1
M  END

>  <Chemical Name>
CHEMBL2372415

>  <PubChem CID>
73351770

>  <Formula>
C57H76N12O13S2

>  <Molecular Weight>
1201.426000

>  <IUPAC Name>
(2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-benzyl-22-[(4-nitrophenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(CSSCC2(CCCC2)C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)N)CC(=O)N

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSCC2(CCCC2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC6=CC=C(C=C6)O)C(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C57H76N12O13S2/c1-33(2)47-54(78)64-43(30-46(59)71)51(75)65-44(55(79)68-26-10-14-45(68)53(77)61-39(13-6-9-25-58)49(73)62-40(48(60)72)27-36-17-21-38(70)22-18-36)31-83-84-32-57(23-7-8-24-57)56(80)66-42(29-35-15-19-37(20-16-35)69(81)82)50(74)63-41(52(76)67-47)28-34-11-4-3-5-12-34/h3-5,11-12,15-22,33,39-45,47,70H,6-10,13-14,23-32,58H2,1-2H3,(H2,59,71)(H2,60,72)(H,61,77)(H,62,73)(H,63,74)(H,64,78)(H,65,75)(H,66,80)(H,67,76)/t39-,40+,41-,42-,43-,44-,45-,47-/m0/s1

>  <InChI Key>
ARDKRRMQZRROSS-XTQOKXPISA-N

