
 CHEMBL3950695

117118  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3950695

>  <PubChem CID>
134147225

>  <Formula>
C38H63BrN8O7

>  <Molecular Weight>
823.875000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-1.000

>  <Hydrogen Bond Donors>
8

>  <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)Br)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(CCCCN)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)Br)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C38H63BrN8O7/c1-5-24(4)32(36(51)45-30(38(53)54)21-23(2)3)46-34(49)29(22-25-14-16-26(39)17-15-25)44-35(50)31-13-10-20-47(31)37(52)28(12-7-9-19-41)43-33(48)27(42)11-6-8-18-40/h14-17,23-24,27-32H,5-13,18-22,40-42H2,1-4H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)(H,53,54)/t24-,27-,28-,29+,30-,31-,32-/m0/s1

>  <InChI Key>
CHRZGECAOQTECQ-JOXPZIEPSA-N

