
 CHEMBL210011

 87 91  0  0  0  0  0  0  0  0999 V2000
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    9.6223   -3.4849   -1.8143 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL210011

>  <PubChem CID>
44413829

>  <Formula>
C34H44N6O3

>  <Molecular Weight>
584.765000

>  <IUPAC Name>
N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]piperidine-2-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCNC(C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CC(CC3CCCN=C(N)N)OCC4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
C1CCNC(C1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N3C[C@H](C[C@@H]3CCCN=C(N)N)OCC4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C34H44N6O3/c35-34(36)38-18-8-13-28-21-29(43-23-25-15-16-26-11-4-5-12-27(26)19-25)22-40(28)33(42)31(20-24-9-2-1-3-10-24)39-32(41)30-14-6-7-17-37-30/h1-5,9-12,15-16,19,28-31,37H,6-8,13-14,17-18,20-23H2,(H,39,41)(H4,35,36,38)/t28-,29-,30?,31+/m0/s1

>  <InChI Key>
AIBOPTDBFGOAQA-ZELYBYEASA-N

