
 CHEMBL2370120

136139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370120

>  <PubChem CID>
73356098

>  <Formula>
C50H63N9O12S2

>  <Molecular Weight>
1046.225000

>  <IUPAC Name>
(3S)-3-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-3-[4-(2-carboxyethyl)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>
1.700

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)CCC(=O)O)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)CCC(=O)O)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/C50H63N9O12S2/c1-29(60)54-39(24-32-15-13-30(14-16-32)17-18-43(62)63)48(69)56-36(19-21-72-2)46(67)53-28-42(61)55-40(25-33-27-52-35-12-8-7-11-34(33)35)49(70)57-37(20-22-73-3)47(68)59-41(26-44(64)65)50(71)58-38(45(51)66)23-31-9-5-4-6-10-31/h4-16,27,36-41,52H,17-26,28H2,1-3H3,(H2,51,66)(H,53,67)(H,54,60)(H,55,61)(H,56,69)(H,57,70)(H,58,71)(H,59,68)(H,62,63)(H,64,65)/t36-,37-,38+,39+,40+,41+/m1/s1

>  <InChI Key>
CEQHJGFECVLIEB-CPIGRZJLSA-N

