
 CHEMBL415455

151157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL415455

>  <PubChem CID>
44358777

>  <Formula>
C57H72N14O8

>  <Molecular Weight>
1081.293000

>  <IUPAC Name>
(2S)-N-[2-[[(2S)-1-[(2S)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N,3-dimethylbutanamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)N(C)CC(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2CNC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)CCC7=CC=CC=C7

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2CN[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)NC(=O)CCC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C57H72N14O8/c1-35(2)51(57(79)70(4)32-50(73)67-48(27-41-30-60-34-64-41)56(78)71-23-13-18-42(71)31-62-45(52(58)74)24-38-16-9-6-10-17-38)69-53(75)36(3)65-54(76)46(25-39-28-61-44-20-12-11-19-43(39)44)68-55(77)47(26-40-29-59-33-63-40)66-49(72)22-21-37-14-7-5-8-15-37/h5-12,14-17,19-20,28-30,33-36,42,45-48,51,61-62H,13,18,21-27,31-32H2,1-4H3,(H2,58,74)(H,59,63)(H,60,64)(H,65,76)(H,66,72)(H,67,73)(H,68,77)(H,69,75)/t36-,42-,45-,46-,47-,48-,51-/m0/s1

>  <InChI Key>
DPUMTKAHOOGIJJ-QVJCRRLUSA-N

