
 CHEMBL422779

122124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL422779

>  <PubChem CID>
44337438

>  <Formula>
C42H62N10O7S

>  <Molecular Weight>
851.081000

>  <IUPAC Name>
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)NC(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C42H62N10O7S/c1-26(2)23-32(38(56)48-30(36(43)54)19-22-60-4)50-40(58)35-18-12-21-52(35)41(59)34(25-29-15-9-6-10-16-29)51-39(57)33(24-28-13-7-5-8-14-28)49-37(55)31(47-27(3)53)17-11-20-46-42(44)45/h5-10,13-16,26,30-35H,11-12,17-25H2,1-4H3,(H2,43,54)(H,47,53)(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H4,44,45,46)/t30-,31-,32-,33-,34-,35+/m0/s1

>  <InChI Key>
DPVIJCCNTAWHMH-ULWXFTFZSA-N

