
 CHEMBL411624

139142  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411624

>  <PubChem CID>
44339988

>  <Formula>
C48H68N12O11

>  <Molecular Weight>
989.145000

>  <IUPAC Name>
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(3-hydroxypropanoylamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CCO

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCO

>  <InChI Std. ID>
InChI=1S/C48H68N12O11/c1-27(2)39(58-41(64)33(54-38(63)18-21-61)12-8-19-52-48(49)50)44(67)55-34(22-30-14-16-32(62)17-15-30)42(65)59-40(28(3)4)45(68)56-35(24-31-25-51-26-53-31)46(69)60-20-9-13-37(60)43(66)57-36(47(70)71)23-29-10-6-5-7-11-29/h5-7,10-11,14-17,25-28,33-37,39-40,61-62H,8-9,12-13,18-24H2,1-4H3,(H,51,53)(H,54,63)(H,55,67)(H,56,68)(H,57,66)(H,58,64)(H,59,65)(H,70,71)(H4,49,50,52)/t33-,34-,35-,36+,37-,39-,40-/m0/s1

>  <InChI Key>
FKZWZKJTYJYJHQ-BAYAHZKWSA-N

