
 CHEMBL3600835

152157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3600835

>  <PubChem CID>
122184574

>  <Formula>
C55H73N15O9

>  <Molecular Weight>
1088.285000

>  <IUPAC Name>
(3S,6S,9R,12S,15S,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-13-methyl-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N(C1=O)C)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C1=O)C)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C55H73N15O9/c1-4-5-16-41(64-32(2)71)49(74)69-45-28-47(72)60-22-11-10-18-40(48(56)73)65-52(77)44(26-36-29-62-39-17-9-8-15-38(36)39)67-50(75)42(19-12-23-61-55(57)58)66-51(76)43(25-33-20-21-34-13-6-7-14-35(34)24-33)68-53(78)46(70(3)54(45)79)27-37-30-59-31-63-37/h6-9,13-15,17,20-21,24,29-31,40-46,62H,4-5,10-12,16,18-19,22-23,25-28H2,1-3H3,(H2,56,73)(H,59,63)(H,60,72)(H,64,71)(H,65,77)(H,66,76)(H,67,75)(H,68,78)(H,69,74)(H4,57,58,61)/t40-,41+,42-,43+,44-,45-,46-/m0/s1

>  <InChI Key>
BBJOQSQVKOIBHK-PIHYJXJMSA-N

