
 CHEMBL3040675

224229  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3040675

>  <PubChem CID>
72205855

>  <Formula>
C82H112N18O12

>  <Molecular Weight>
1541.912000

>  <IUPAC Name>
N-[6-[[(Z)-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]hexyl]-N'-[2-[2-[[4-[6-[[(Z)-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]hexylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCNC(=NC(=O)NCCCCCCNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCCCCCCNC(=O)N=C(N)NCCCC(C(=O)NCC3=CC=C(C=C3)O)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)N)C(=O)NCC6=CC=C(C=C6)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C(=O)N[C@@H](C(=O)NCC2=CC=C(C=C2)O)CCCN/C(=N\C(=O)NCCCCCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(\NCCC[C@@H](NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCC5=CC=C(C=C5)O)/N)CCN)/N)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C82H112N18O12/c83-45-54-100(55-52-88-71(105)43-41-69(103)86-46-17-1-3-19-48-92-81(111)98-79(84)90-50-21-31-67(75(107)94-57-59-33-37-65(101)38-34-59)96-77(109)73(61-23-9-5-10-24-61)62-25-11-6-12-26-62)56-53-89-72(106)44-42-70(104)87-47-18-2-4-20-49-93-82(112)99-80(85)91-51-22-32-68(76(108)95-58-60-35-39-66(102)40-36-60)97-78(110)74(63-27-13-7-14-28-63)64-29-15-8-16-30-64/h5-16,23-30,33-40,67-68,73-74,101-102H,1-4,17-22,31-32,41-58,83H2,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H4,84,90,92,98,111)(H4,85,91,93,99,112)/t67-,68-/m1/s1

>  <InChI Key>
MMMUXEOJIRAKHI-OQFFVEAFSA-N

