
 CHEMBL172313

113114  0  0  0  0  0  0  0  0999 V2000
    9.4815   14.8212    7.4553 C   0  0  0  0  0
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   17.4073    4.3395    1.3056 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL172313

>  <PubChem CID>
44384829

>  <Formula>
C35H58N12O8

>  <Molecular Weight>
774.925000

>  <IUPAC Name>
(2S)-2-[[(2S)-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]propanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-5.300

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

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

>  <Isomeric SMILES>
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)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C35H58N12O8/c1-19(2)17-26(33(54)55)46-28(49)20(3)43-30(51)25(18-21-10-12-22(48)13-11-21)45-31(52)27-9-6-16-47(27)32(53)24(8-5-15-42-35(39)40)44-29(50)23(36)7-4-14-41-34(37)38/h10-13,19-20,23-27,48H,4-9,14-18,36H2,1-3H3,(H,43,51)(H,44,50)(H,45,52)(H,46,49)(H,54,55)(H4,37,38,41)(H4,39,40,42)/t20-,23-,24-,25-,26-,27-/m0/s1

>  <InChI Key>
SNRZRTRNGQJTPZ-BCAOEVRMSA-N

