
 CHEMBL428986

137141  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL428986

>  <PubChem CID>
11564291

>  <Formula>
C50H64N12O11

>  <Molecular Weight>
1009.135000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)NCC1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(=O)NC(CC3=CN=CN3)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)NCC1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C50H64N12O11/c1-28(2)42(61-45(68)37(10-6-16-55-50(52)53)58-44(67)36(51)24-41(64)65)47(70)56-25-32-19-31(18-30-12-14-35(63)15-13-30)20-33(21-32)43(66)59-38(23-34-26-54-27-57-34)48(71)62-17-7-11-40(62)46(69)60-39(49(72)73)22-29-8-4-3-5-9-29/h3-5,8-9,12-15,19-21,26-28,36-40,42,63H,6-7,10-11,16-18,22-25,51H2,1-2H3,(H,54,57)(H,56,70)(H,58,67)(H,59,66)(H,60,69)(H,61,68)(H,64,65)(H,72,73)(H4,52,53,55)/t36-,37-,38-,39-,40-,42-/m0/s1

>  <InChI Key>
CMAVZZBTDLNPCF-JWWLOPLXSA-N

