
 CHEMBL3261785

172173  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3261785

>  <PubChem CID>
90656618

>  <Formula>
C52H89F3N16O12

>  <Molecular Weight>
1187.379000

>  <IUPAC Name>
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C52H89F3N16O12/c1-28(2)25-36(41(57)74)68-47(80)38-18-13-23-70(38)40(73)27-62-44(77)33(15-8-10-20-56)66-43(76)31(6)63-42(75)30(5)64-46(79)37(26-29(3)4)69-45(78)34(17-12-22-61-51(58)59)67-48(81)39-19-14-24-71(39)49(82)35(65-32(7)72)16-9-11-21-60-50(83)52(53,54)55/h28-31,33-39H,8-27,56H2,1-7H3,(H2,57,74)(H,60,83)(H,62,77)(H,63,75)(H,64,79)(H,65,72)(H,66,76)(H,67,81)(H,68,80)(H,69,78)(H4,58,59,61)/t30-,31-,33-,34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
AKOMAGCWNXOCFX-LOIKTUNESA-N

