
 SCHEMBL11932315

108111  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL11932315

>  <PubChem CID>
53380717

>  <Formula>
C38H55N9O6

>  <Molecular Weight>
733.915000

>  <IUPAC Name>
(2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(diaminomethylideneamino)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CN=C(N)N)C(=O)N1CCC(CC1)N2CCCC2C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)N[C@H](CN=C(N)N)C(=O)N1CCC(CC1)N2CCC[C@H]2C(=O)O)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C38H55N9O6/c1-24(2)20-29(44-35(50)30(22-26-12-7-4-8-13-26)43-33(48)28(39)21-25-10-5-3-6-11-25)34(49)45-31(23-42-38(40)41)36(51)46-18-15-27(16-19-46)47-17-9-14-32(47)37(52)53/h3-8,10-13,24,27-32H,9,14-23,39H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)(H,52,53)(H4,40,41,42)/t28-,29-,30-,31-,32+/m1/s1

>  <InChI Key>
ACSLJSZFBBPSQA-ROQXEPJXSA-N

