
 CHEMBL412324

146147  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412324

>  <PubChem CID>
44307167

>  <Formula>
C47H75N15O9

>  <Molecular Weight>
994.213000

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

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C47H75N15O9/c1-26(2)21-35(39(49)65)61-43(69)34(14-10-20-55-47(52)53)59-42(68)33(13-9-19-54-46(50)51)60-44(70)36(22-27(3)4)62-45(71)37(24-29-11-7-6-8-12-29)58-38(64)25-56-40(66)28(5)57-41(67)32(48)23-30-15-17-31(63)18-16-30/h6-8,11-12,15-18,26-28,32-37,63H,9-10,13-14,19-25,48H2,1-5H3,(H2,49,65)(H,56,66)(H,57,67)(H,58,64)(H,59,68)(H,60,70)(H,61,69)(H,62,71)(H4,50,51,54)(H4,52,53,55)/t28-,32-,33-,34-,35-,36-,37-/m0/s1

>  <InChI Key>
AYOSEAIEHXRVMB-KHLMYIKTSA-N

