
 CHEMBL273344

126129  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL273344

>  <PubChem CID>
14888736

>  <Formula>
C47H58N8O11S2

>  <Molecular Weight>
975.146000

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

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)CCC4=CC=C(C=C4)CC(=O)O

>  <Isomeric SMILES>
CSCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)CCC4=CC=C(C=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C47H58N8O11S2/c1-67-20-18-34(51-39(56)17-16-28-12-14-30(15-13-28)23-41(58)59)44(63)50-27-40(57)52-37(24-31-26-49-33-11-7-6-10-32(31)33)46(65)53-35(19-21-68-2)45(64)55-38(25-42(60)61)47(66)54-36(43(48)62)22-29-8-4-3-5-9-29/h3-15,26,34-38,49H,16-25,27H2,1-2H3,(H2,48,62)(H,50,63)(H,51,56)(H,52,57)(H,53,65)(H,54,66)(H,55,64)(H,58,59)(H,60,61)/t34-,35-,36-,37-,38-/m0/s1

>  <InChI Key>
SIRFEAODYXDUGI-LQWITFIISA-N

