
 CHEMBL505695

120121  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL505695

>  <PubChem CID>
44572616

>  <Formula>
C38H63N11O8

>  <Molecular Weight>
801.991000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)CCCCN=C(N)N

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C38H63N11O8/c1-5-23(4)31(34(54)47-28(36(56)57)20-22(2)3)48-32(52)27(21-24-13-15-25(50)16-14-24)46-33(53)29-11-9-19-49(29)35(55)26(10-8-18-44-38(41)42)45-30(51)12-6-7-17-43-37(39)40/h13-16,22-23,26-29,31,50H,5-12,17-21H2,1-4H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,39,40,43)(H4,41,42,44)/t23-,26+,27+,28+,29+,31+/m1/s1

>  <InChI Key>
BVQWEDRTMLKCQT-NFQCZGGMSA-N

