
 CHEMBL1793837

124126  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1793837

>  <PubChem CID>
56675175

>  <Formula>
C41H64N12O7

>  <Molecular Weight>
837.040000

>  <IUPAC Name>
(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentyl]amino]-3-phenylpropanoic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(CNC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@@H](C)[C@H](CN[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C41H64N12O7/c1-3-25(2)33(24-49-32(39(59)60)23-26-10-5-4-6-11-26)52-36(56)31(22-27-15-17-28(54)18-16-27)51-37(57)34-14-9-21-53(34)38(58)30(13-8-20-48-41(45)46)50-35(55)29(42)12-7-19-47-40(43)44/h4-6,10-11,15-18,25,29-34,49,54H,3,7-9,12-14,19-24,42H2,1-2H3,(H,50,55)(H,51,57)(H,52,56)(H,59,60)(H4,43,44,47)(H4,45,46,48)/t25-,29+,30+,31+,32+,33+,34+/m1/s1

>  <InChI Key>
QXGQKFWHFUGJDS-CPMVAYJASA-N

