
 CHEMBL269432

145148  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL269432

>  <PubChem CID>
44322138

>  <Formula>
C51H72N10O12

>  <Molecular Weight>
1017.195000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)C

>  <InChI Std. ID>
InChI=1S/C51H72N10O12/c1-28(2)20-36(54-47(68)40(24-34-25-52-27-53-34)56-45(66)38(22-32-12-9-8-10-13-32)57-49(70)42-14-11-19-61(42)31(7)63)44(65)55-37(21-29(3)4)48(69)60-43(30(5)6)50(71)58-39(23-33-15-17-35(64)18-16-33)46(67)59-41(26-62)51(72)73/h8-10,12-13,15-18,25,27-30,36-43,62,64H,11,14,19-24,26H2,1-7H3,(H,52,53)(H,54,68)(H,55,65)(H,56,66)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,72,73)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

>  <InChI Key>
CDIMJEGYWSSELL-AQJXLSMYSA-N

