
 CHEMBL437242

143144  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL437242

>  <PubChem CID>
44307234

>  <Formula>
C46H73N15O9

>  <Molecular Weight>
980.186000

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

>  <XlogP>
-2.100

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C(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)CNC(=O)C(CC2=CC=C(C=C2)O)N

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

>  <InChI Std. ID>
InChI=1S/C46H73N15O9/c1-5-27(4)38(39(48)65)61-42(68)33(14-10-20-54-46(51)52)58-41(67)32(13-9-19-53-45(49)50)59-43(69)34(21-26(2)3)60-44(70)35(23-28-11-7-6-8-12-28)57-37(64)25-55-36(63)24-56-40(66)31(47)22-29-15-17-30(62)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,62H,5,9-10,13-14,19-25,47H2,1-4H3,(H2,48,65)(H,55,63)(H,56,66)(H,57,64)(H,58,67)(H,59,69)(H,60,70)(H,61,68)(H4,49,50,53)(H4,51,52,54)/t27-,31-,32-,33-,34-,35+,38-/m0/s1

>  <InChI Key>
ALYDWGRDFMLDRH-VORHEVMJSA-N

