
 CHEMBL2079550

133136  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2079550

>  <PubChem CID>
14888713

>  <Formula>
C49H59F2N9O12S2

>  <Molecular Weight>
1068.179000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)C(C(=O)O)(F)F)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=C(C=C1)C(C(=O)O)(F)F)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C49H59F2N9O12S2/c1-27(61)55-37(22-29-13-15-31(16-14-29)49(50,51)48(71)72)45(68)57-34(17-19-73-2)43(66)54-26-40(62)56-38(23-30-25-53-33-12-8-7-11-32(30)33)46(69)58-35(18-20-74-3)44(67)60-39(24-41(63)64)47(70)59-36(42(52)65)21-28-9-5-4-6-10-28/h4-16,25,34-39,53H,17-24,26H2,1-3H3,(H2,52,65)(H,54,66)(H,55,61)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,63,64)(H,71,72)/t34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
NSZLUJBCKBUSHL-BGBFCPIGSA-N

