
 CHEMBL132409

122123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL132409

>  <PubChem CID>
44354120

>  <Formula>
C38H64N12O8

>  <Molecular Weight>
817.006000

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

>  <XlogP>
-3.700

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <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)NC(=O)C(CCCN=C(N)N)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)NC(=O)[C@H](CCCN=C(N)N)N)N

>  <InChI Std. ID>
InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)47-28(36(57)58)19-21(2)3)48-32(53)27(20-23-12-14-24(51)15-13-23)46-33(54)29-11-8-18-50(29)35(56)26(40)10-7-17-45-38(43)49-31(52)25(39)9-6-16-44-37(41)42/h12-15,21-22,25-30,51H,5-11,16-20,39-40H2,1-4H3,(H,46,54)(H,47,55)(H,48,53)(H,57,58)(H4,41,42,44)(H3,43,45,49,52)/t22-,25-,26-,27-,28-,29-,30-/m0/s1

>  <InChI Key>
KOGXZVUCFKIDJW-ODKJCKIQSA-N

