
 CHEMBL1170223

110111  0  0  0  0  0  0  0  0999 V2000
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    7.3660    6.4865   -4.0484 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1170223

>  <PubChem CID>
46855499

>  <Formula>
C35H58N10O7

>  <Molecular Weight>
730.912000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-3.900

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)N

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

>  <InChI Std. ID>
InChI=1S/C35H58N10O7/c1-3-4-14-25(31(48)41-22(2)29(46)44-27(34(51)52)16-10-19-40-35(38)39)42-32(49)28-17-11-20-45(28)33(50)26(15-8-9-18-36)43-30(47)24(37)21-23-12-6-5-7-13-23/h5-7,12-13,22,24-28H,3-4,8-11,14-21,36-37H2,1-2H3,(H,41,48)(H,42,49)(H,43,47)(H,44,46)(H,51,52)(H4,38,39,40)/t22-,24-,25-,26-,27-,28-/m0/s1

>  <InChI Key>
LCNIJAPGZDYDRQ-LSXSSXCESA-N

