
 CHEMBL3895073

147151  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3895073

>  <PubChem CID>
89007934

>  <Formula>
C50H70N18O9

>  <Molecular Weight>
1067.227000

>  <IUPAC Name>
(2S,5R,8S,11S,14S,22S)-22-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCCNC(=O)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

>  <InChI Std. ID>
InChI=1S/C50H70N18O9/c1-28(69)62-35(14-8-20-58-49(52)53)43(72)64-36-15-7-19-57-41(70)18-17-34(42(51)71)63-47(76)39(23-30-25-60-33-13-6-5-12-32(30)33)67-44(73)37(16-9-21-59-50(54)55)65-46(75)38(22-29-10-3-2-4-11-29)66-48(77)40(68-45(36)74)24-31-26-56-27-61-31/h2-6,10-13,25-27,34-40,60H,7-9,14-24H2,1H3,(H2,51,71)(H,56,61)(H,57,70)(H,62,69)(H,63,76)(H,64,72)(H,65,75)(H,66,77)(H,67,73)(H,68,74)(H4,52,53,58)(H4,54,55,59)/t34-,35+,36-,37-,38+,39-,40-/m0/s1

>  <InChI Key>
AQGKZYJIULATAA-BTFCHKKZSA-N

