
 CHEMBL2170403

126129  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2170403

>  <PubChem CID>
71458843

>  <Formula>
C44H62N12O8

>  <Molecular Weight>
887.056000

>  <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-piperazin-1-ylacetyl)amino]propanoyl]amino]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanamide

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CN(CCN1)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>
C1CN(CCN1)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/C44H62N12O8/c45-40(61)35(23-30-11-4-1-5-12-30)53-41(62)34(17-10-18-49-44(46)47)52-42(63)36(24-31-13-6-2-7-14-31)50-39(60)28-56(26-33(58)29-57)54-43(64)37(25-32-15-8-3-9-16-32)51-38(59)27-55-21-19-48-20-22-55/h1-9,11-16,33-37,48,57-58H,10,17-29H2,(H2,45,61)(H,50,60)(H,51,59)(H,52,63)(H,53,62)(H,54,64)(H4,46,47,49)/t33?,34-,35-,36-,37-/m0/s1

>  <InChI Key>
NWCRSZIJDPIRGJ-BEUIHVCQSA-N

