
 CHEMBL2181309

195199  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2181309

>  <PubChem CID>
71462795

>  <Formula>
C65H97N19O14

>  <Molecular Weight>
1368.610000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]butanediamide

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)C(C)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C65H97N19O14/c1-35(2)26-44(57(91)75-42(20-13-23-72-65(69)70)55(89)76-43(53(68)87)28-39-16-9-7-10-17-39)79-62(96)51-22-15-25-84(51)64(98)48(27-36(3)4)81-59(93)47(31-52(67)86)77-54(88)38(6)74-56(90)45(29-40-18-11-8-12-19-40)78-60(94)49(33-85)82-58(92)46(30-41-32-71-34-73-41)80-61(95)50-21-14-24-83(50)63(97)37(5)66/h7-12,16-19,32,34-38,42-51,85H,13-15,20-31,33,66H2,1-6H3,(H2,67,86)(H2,68,87)(H,71,73)(H,74,90)(H,75,91)(H,76,89)(H,77,88)(H,78,94)(H,79,96)(H,80,95)(H,81,93)(H,82,92)(H4,69,70,72)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

>  <InChI Key>
FOBUDCJPGDYLPX-BDTMIGBKSA-N

