
 CHEMBL3143281

137139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3143281

>  <PubChem CID>
90663319

>  <Formula>
C48H65F2N15O7

>  <Molecular Weight>
1002.143000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC1=CC=C(C=C1)N=C(N)N)NC(=O)C(CC2=CC=C(C=C2)F)N(C(=O)C)C(=O)C=CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)N=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)F)N(C(=O)C)C(=O)/C=C/C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C48H65F2N15O7/c1-27(2)24-37(43(70)62-36(7-5-23-59-47(54)55)42(69)61-35(41(51)68)6-4-22-58-46(52)53)63-44(71)38(25-30-12-19-34(20-13-30)60-48(56)57)64-45(72)39(26-31-10-17-33(50)18-11-31)65(28(3)66)40(67)21-14-29-8-15-32(49)16-9-29/h8-21,27,35-39H,4-7,22-26H2,1-3H3,(H2,51,68)(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/b21-14+/t35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
BWMRBTPHIRCUQQ-NABVGGPWSA-N

