
 CHEMBL444113

143146  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL444113

>  <PubChem CID>
73346732

>  <Formula>
C52H71N7O12S

>  <Molecular Weight>
1018.237000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfophenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-7-phenylheptanoic acid

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CCCCC3=CC=CC=C3)CC(=O)O)NC(=O)C(CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)NCC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCC3=CC=CC=C3)CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C52H71N7O12S/c1-6-8-22-41(57-49(65)43(59-51(67)71-52(3,4)5)29-35-25-27-38(28-26-35)72(68,69)70)47(63)54-33-45(60)56-44(30-36-32-53-40-24-16-15-21-39(36)40)50(66)58-42(23-9-7-2)48(64)55-37(31-46(61)62)20-14-13-19-34-17-11-10-12-18-34/h10-12,15-18,21,24-28,32,37,41-44,53H,6-9,13-14,19-20,22-23,29-31,33H2,1-5H3,(H,54,63)(H,55,64)(H,56,60)(H,57,65)(H,58,66)(H,59,67)(H,61,62)(H,68,69,70)/t37-,41-,42-,43-,44+/m0/s1

>  <InChI Key>
BOFPBHQBPYQWNA-KGTLNYSFSA-N

