
 CHEMBL398099

130130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL398099

>  <PubChem CID>
44433887

>  <Formula>
C40H69N11O10

>  <Molecular Weight>
864.059000

>  <IUPAC Name>
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-methylpentanamide

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(CC1=CC(=C(C=C1)OC)OC)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC(=C(C=C1)OC)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C40H69N11O10/c1-9-22(5)32(34(42)54)50-38(58)28(17-24-13-14-29(60-7)30(18-24)61-8)49-36(56)26(12-11-15-45-40(43)44)47-31(53)19-46-39(59)33(23(6)10-2)51-37(57)27(16-21(3)4)48-35(55)25(41)20-52/h13-14,18,21-23,25-28,32-33,52H,9-12,15-17,19-20,41H2,1-8H3,(H2,42,54)(H,46,59)(H,47,53)(H,48,55)(H,49,56)(H,50,58)(H,51,57)(H4,43,44,45)/t22-,23-,25-,26-,27-,28-,32-,33-/m0/s1

>  <InChI Key>
AFBLQSUDZMFKPR-UZEWJKLQSA-N

