
 CHEMBL1223226

139143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1223226

>  <PubChem CID>
49865341

>  <Formula>
C51H68N10O10

>  <Molecular Weight>
981.165000

>  <IUPAC Name>
(2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-2-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C1C(=O)NC(CC=CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CC3=CC=CC=C3N2)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](C/C=C\C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CC3=CC=CC=C3N2)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O

>  <InChI Std. ID>
InChI=1S/C51H68N10O10/c1-30(63)43(29-62)60-47(67)39-22-12-11-21-38(55-45(65)36(53)25-32-15-5-3-6-16-32)46(66)58-41(26-33-17-7-4-8-18-33)49(69)59-42(28-35-27-34-19-9-10-20-37(34)54-35)50(70)56-40(23-13-14-24-52)48(68)61-44(31(2)64)51(71)57-39/h3-12,15-20,27,30-31,36,38-44,54,62-64H,13-14,21-26,28-29,52-53H2,1-2H3,(H,55,65)(H,56,70)(H,57,71)(H,58,66)(H,59,69)(H,60,67)(H,61,68)/b12-11-/t30-,31-,36-,38+,39+,40+,41+,42-,43-,44+/m1/s1

>  <InChI Key>
BBXDZDQHRJCMJF-IOPUJYQWSA-N

