
 CHEMBL405805

122126  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL405805

>  <PubChem CID>
44348902

>  <Formula>
C47H52N8O13S2

>  <Molecular Weight>
1001.096000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]-2-methylbenzoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=O)C(CC2=CC=C(C=C2)S(=O)(=O)O)NC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=O)[C@H](CC2=CC=C(C=C2)S(=O)(=O)O)NC(=O)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C47H52N8O13S2/c1-26-12-15-30(50-44(61)37(55-47(64)65)21-28-13-16-31(17-14-28)70(66,67)68)23-33(26)42(59)53-38(22-29-25-49-34-11-7-6-10-32(29)34)45(62)51-35(18-19-69-2)43(60)54-39(24-40(56)57)46(63)52-36(41(48)58)20-27-8-4-3-5-9-27/h3-17,23,25,35-39,49,55H,18-22,24H2,1-2H3,(H2,48,58)(H,50,61)(H,51,62)(H,52,63)(H,53,59)(H,54,60)(H,56,57)(H,64,65)(H,66,67,68)/t35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
ZBMMMQVJBMBKMZ-MQDBWYGVSA-N

