
 CHEMBL3911582

125130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3911582

>  <PubChem CID>
88944280

>  <Formula>
C45H58N14O8

>  <Molecular Weight>
923.049000

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

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC1C(=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>
C1CC(=O)NCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)C2CC2)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/C45H58N14O8/c46-38(61)34(20-27-22-52-30-10-5-4-9-29(27)30)57-42(65)33-16-18-50-37(60)15-14-32(54-39(62)26-12-13-26)41(64)59-36(21-28-23-49-24-53-28)44(67)58-35(19-25-7-2-1-3-8-25)43(66)55-31(40(63)56-33)11-6-17-51-45(47)48/h1-5,7-10,22-24,26,31-36,52H,6,11-21H2,(H2,46,61)(H,49,53)(H,50,60)(H,54,62)(H,55,66)(H,56,63)(H,57,65)(H,58,67)(H,59,64)(H4,47,48,51)/t31-,32-,33-,34-,35+,36-/m0/s1

>  <InChI Key>
BCYYSNXZIDIGEG-QLBHTZGESA-N

