
 CHEMBL2372106

123127  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372106

>  <PubChem CID>
10463024

>  <Formula>
C43H66N6O8

>  <Molecular Weight>
795.035000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-(adamantane-1-carbonylamino)-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <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(CCCCN)NC(=O)C34CC5CC(C3)CC(C5)C4

>  <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](CCCCN)NC(=O)C34CC5CC(C3)CC(C5)C4

>  <InChI Std. ID>
InChI=1S/C43H66N6O8/c1-5-26(4)36(39(53)46-34(41(55)56)17-25(2)3)48-37(51)33(21-27-11-13-31(50)14-12-27)45-38(52)35-10-8-16-49(35)40(54)32(9-6-7-15-44)47-42(57)43-22-28-18-29(23-43)20-30(19-28)24-43/h11-14,25-26,28-30,32-36,50H,5-10,15-24,44H2,1-4H3,(H,45,52)(H,46,53)(H,47,57)(H,48,51)(H,55,56)/t26-,28?,29?,30?,32-,33-,34-,35-,36-,43?/m0/s1

>  <InChI Key>
UIMKLZHPVRXKRP-UBFYEMQFSA-N

