
 CHEMBL1076738

130137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1076738

>  <PubChem CID>
46880890

>  <Formula>
C52H60N10O8

>  <Molecular Weight>
953.114000

>  <IUPAC Name>
(2S)-2-amino-N-[(4R)-2-[2-[2-[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)NC2CC3=C(CN(C2=O)CC(=O)NCCNC(=O)CN4CC5=C(CC(C4=O)NC(=O)C(CC6=C(C=C(C=C6C)O)C)N)C7=CC=CC=C7N5)NC8=CC=CC=C38)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H]2CC3=C(CN(C2=O)CC(=O)NCCNC(=O)CN4CC5=C(C[C@H](C4=O)NC(=O)[C@H](CC6=C(C=C(C=C6C)O)C)N)C7=CC=CC=C7N5)NC8=CC=CC=C38)N)C)O

>  <InChI Std. ID>
InChI=1S/C52H60N10O8/c1-27-15-31(63)16-28(2)35(27)19-39(53)49(67)59-43-21-37-33-9-5-7-11-41(33)57-45(37)23-61(51(43)69)25-47(65)55-13-14-56-48(66)26-62-24-46-38(34-10-6-8-12-42(34)58-46)22-44(52(62)70)60-50(68)40(54)20-36-29(3)17-32(64)18-30(36)4/h5-12,15-18,39-40,43-44,57-58,63-64H,13-14,19-26,53-54H2,1-4H3,(H,55,65)(H,56,66)(H,59,67)(H,60,68)/t39-,40-,43+,44+/m0/s1

>  <InChI Key>
AKDUVEMSLCHVHO-XCIZVNRNSA-N

