
 CHEMBL265544

201202  0  0  0  0  0  0  0  0999 V2000
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 99197  1  0  0  0
100198  1  0  0  0
101199  1  0  0  0
101200  1  0  0  0
102201  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL265544

>  <PubChem CID>
11007770

>  <Formula>
C62H99F3N22O15

>  <Molecular Weight>
1449.608000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-6.1

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC1=CC=C(C=C1)C(F)(F)F)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)F)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C62H99F3N22O15/c1-33(79-47(91)31-78-59(102)49(35(3)89)87-57(100)44(28-37-19-21-38(22-20-37)62(63,64)65)81-48(92)30-76-46(90)29-77-53(96)39(68)27-36-13-5-4-6-14-36)51(94)83-43(18-12-26-75-61(72)73)55(98)85-41(16-8-10-24-67)56(99)86-45(32-88)58(101)80-34(2)52(95)84-42(17-11-25-74-60(70)71)54(97)82-40(50(69)93)15-7-9-23-66/h4-6,13-14,19-22,33-35,39-45,49,88-89H,7-12,15-18,23-32,66-68H2,1-3H3,(H2,69,93)(H,76,90)(H,77,96)(H,78,102)(H,79,91)(H,80,101)(H,81,92)(H,82,97)(H,83,94)(H,84,95)(H,85,98)(H,86,99)(H,87,100)(H4,70,71,74)(H4,72,73,75)/t33-,34-,35+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1

>  <InChI Key>
GLDGRWBNRWZUQW-QHYQKCGXSA-N

