
 CHEMBL2373534

134138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2373534

>  <PubChem CID>
44301930

>  <Formula>
C47H69N11O7

>  <Molecular Weight>
900.139000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CNC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CC3CCCCC3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC3CCCCC3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C47H69N11O7/c1-51-37(26-30-14-4-2-5-15-30)41(59)54-35(20-10-11-23-48)45(63)58-25-13-22-40(58)44(62)57-38(27-31-16-6-3-7-17-31)42(60)56-39(28-32-29-53-34-19-9-8-18-33(32)34)43(61)55-36(46(64)65)21-12-24-52-47(49)50/h2,4-5,8-9,14-15,18-19,29,31,35-40,51,53H,3,6-7,10-13,16-17,20-28,48H2,1H3,(H,54,59)(H,55,61)(H,56,60)(H,57,62)(H,64,65)(H4,49,50,52)/t35-,36-,37-,38+,39-,40+/m0/s1

>  <InChI Key>
DOUBWNUTSZWILP-AKUVXLQWSA-N

