
 CHEMBL3981581

134139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3981581

>  <PubChem CID>
88944293

>  <Formula>
C48H64N14O8

>  <Molecular Weight>
965.130000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CCC(CC1)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>
C1CCC(CC1)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/C48H64N14O8/c49-41(64)37(23-30-25-55-33-15-8-7-14-32(30)33)60-45(68)36-19-21-53-40(63)18-17-35(57-42(65)29-12-5-2-6-13-29)44(67)62-39(24-31-26-52-27-56-31)47(70)61-38(22-28-10-3-1-4-11-28)46(69)58-34(43(66)59-36)16-9-20-54-48(50)51/h1,3-4,7-8,10-11,14-15,25-27,29,34-39,55H,2,5-6,9,12-13,16-24H2,(H2,49,64)(H,52,56)(H,53,63)(H,57,65)(H,58,69)(H,59,66)(H,60,68)(H,61,70)(H,62,67)(H4,50,51,54)/t34-,35-,36-,37-,38+,39-/m0/s1

>  <InChI Key>
CAXNNMYXBQZZIP-LFSOJSGESA-N

