
 CHEMBL3955172

144147  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3955172

>  <PubChem CID>
88944292

>  <Formula>
C49H72N14O9

>  <Molecular Weight>
1001.204000

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

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCC(C(=O)NC1CCC(=O)NCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CC2=CC=CC=C2)CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCCCN)CC2=CC=CC=C2)CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C49H72N14O9/c1-3-4-16-34(57-29(2)64)43(67)60-37-20-21-41(65)54-25-22-38(47(71)62-39(42(51)66)27-31-28-56-33-17-9-8-15-32(31)33)61-44(68)36(19-12-24-55-49(52)53)59-48(72)40(26-30-13-6-5-7-14-30)63-45(69)35(58-46(37)70)18-10-11-23-50/h5-9,13-15,17,28,34-40,56H,3-4,10-12,16,18-27,50H2,1-2H3,(H2,51,66)(H,54,65)(H,57,64)(H,58,70)(H,59,72)(H,60,67)(H,61,68)(H,62,71)(H,63,69)(H4,52,53,55)/t34-,35-,36-,37-,38-,39-,40+/m0/s1

>  <InChI Key>
CATZYTHJWOAGOB-BUXPKPHFSA-N

