
 CHEMBL2170401

123126  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2170401

>  <PubChem CID>
71453474

>  <Formula>
C43H60N12O8

>  <Molecular Weight>
873.029000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[2,3-dihydroxypropyl-[[(2S)-3-phenyl-2-[(2-pyrazolidin-1-ylacetyl)amino]propanoyl]amino]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanamide

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CNN(C1)CC(=O)NC(CC2=CC=CC=C2)C(=O)NN(CC(CO)O)CC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
C1CNN(C1)CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NN(CC(CO)O)CC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C43H60N12O8/c44-39(60)34(22-29-12-4-1-5-13-29)52-40(61)33(18-10-19-47-43(45)46)51-41(62)35(23-30-14-6-2-7-15-30)49-38(59)27-55(25-32(57)28-56)53-42(63)36(24-31-16-8-3-9-17-31)50-37(58)26-54-21-11-20-48-54/h1-9,12-17,32-36,48,56-57H,10-11,18-28H2,(H2,44,60)(H,49,59)(H,50,58)(H,51,62)(H,52,61)(H,53,63)(H4,45,46,47)/t32?,33-,34-,35-,36-/m0/s1

>  <InChI Key>
ODOWPMCPNXGTJN-BICVAKKNSA-N

