
 CHEMBL428668

198199  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL428668

>  <PubChem CID>
10876990

>  <Formula>
C61H99FN22O15

>  <Molecular Weight>
1399.600000

>  <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-(2-fluorophenyl)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>
-6.9

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
21

>  <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=CC=C1F)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=CC=C1F)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C61H99FN22O15/c1-33(76-47(88)31-75-59(99)49(35(3)86)84-57(97)44(28-37-17-7-8-18-38(37)62)78-48(89)30-73-46(87)29-74-53(93)39(65)27-36-15-5-4-6-16-36)51(91)80-43(22-14-26-72-61(69)70)55(95)82-41(20-10-12-24-64)56(96)83-45(32-85)58(98)77-34(2)52(92)81-42(21-13-25-71-60(67)68)54(94)79-40(50(66)90)19-9-11-23-63/h4-8,15-18,33-35,39-45,49,85-86H,9-14,19-32,63-65H2,1-3H3,(H2,66,90)(H,73,87)(H,74,93)(H,75,99)(H,76,88)(H,77,98)(H,78,89)(H,79,94)(H,80,91)(H,81,92)(H,82,95)(H,83,96)(H,84,97)(H4,67,68,71)(H4,69,70,72)/t33-,34-,35+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1

>  <InChI Key>
RLXPBAMQXWWBLN-QHYQKCGXSA-N

