
 CHEMBL3600842

155160  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3600842

>  <PubChem CID>
122184581

>  <Formula>
C56H75N15O9

>  <Molecular Weight>
1102.312000

>  <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)-4,13-dimethyl-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(N(C(=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)C)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](N(C(=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)C)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C56H75N15O9/c1-5-6-17-42(65-33(2)72)50(75)69-45-29-48(73)61-23-12-11-19-41(49(57)74)66-52(77)46(27-37-30-63-40-18-10-9-16-39(37)40)70(3)54(79)43(20-13-24-62-56(58)59)67-51(76)44(26-34-21-22-35-14-7-8-15-36(35)25-34)68-53(78)47(71(4)55(45)80)28-38-31-60-32-64-38/h7-10,14-16,18,21-22,25,30-32,41-47,63H,5-6,11-13,17,19-20,23-24,26-29H2,1-4H3,(H2,57,74)(H,60,64)(H,61,73)(H,65,72)(H,66,77)(H,67,76)(H,68,78)(H,69,75)(H4,58,59,62)/t41-,42+,43-,44+,45-,46-,47-/m0/s1

>  <InChI Key>
BLUHVPTUPSCCBC-PGMQRQGHSA-N

