
 CHEMBL3143232

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

>  <Chemical Name>
CHEMBL3143232

>  <PubChem CID>
10010792

>  <Formula>
C42H63N11O8

>  <Molecular Weight>
850.035000

>  <IUPAC Name>
(2S,5S,6S)-5-[[(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]-2-benzyl-6-methyl-4-oxooctanoic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)CC(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](C(=O)C[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/C42H63N11O8/c1-3-25(2)35(34(55)24-28(40(60)61)22-26-10-5-4-6-11-26)52-37(57)32(23-27-15-17-29(54)18-16-27)51-38(58)33-14-9-21-53(33)39(59)31(13-8-20-49-42(46)47)50-36(56)30(43)12-7-19-48-41(44)45/h4-6,10-11,15-18,25,28,30-33,35,54H,3,7-9,12-14,19-24,43H2,1-2H3,(H,50,56)(H,51,58)(H,52,57)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t25-,28-,30-,31-,32-,33-,35-/m0/s1

>  <InChI Key>
SRGUZQTYSHBOSF-USDNTTQMSA-N

