
 CHEMBL3936714

141146  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3936714

>  <PubChem CID>
88944367

>  <Formula>
C52H65N15O9

>  <Molecular Weight>
1044.188000

>  <IUPAC Name>
(2S,5R,8S,11S,18S)-18-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CCC(=O)NCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCC(=O)NCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC2=O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N

>  <InChI Std. ID>
InChI=1S/C52H65N15O9/c1-30(68)61-41(23-31-11-4-2-5-12-31)49(74)63-38-18-19-44(69)57-22-20-39(48(73)65-40(45(53)70)25-33-27-59-36-16-9-8-15-35(33)36)64-46(71)37(17-10-21-58-52(54)55)62-50(75)42(24-32-13-6-3-7-14-32)66-51(76)43(67-47(38)72)26-34-28-56-29-60-34/h2-9,11-16,27-29,37-43,59H,10,17-26H2,1H3,(H2,53,70)(H,56,60)(H,57,69)(H,61,68)(H,62,75)(H,63,74)(H,64,71)(H,65,73)(H,66,76)(H,67,72)(H4,54,55,58)/t37-,38-,39-,40-,41+,42+,43-/m0/s1

>  <InChI Key>
AXBBCWVVFWOKFH-VHRBPMNPSA-N

