
 CHEMBL2181027

189193  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2181027

>  <PubChem CID>
71450235

>  <Formula>
C64H94N16O14S

>  <Molecular Weight>
1343.614000

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

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)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(CCSC)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCSC)N

>  <InChI Std. ID>
InChI=1S/C64H94N16O14S/c1-35(2)26-44(56(86)70-37(5)54(84)72-43(53(67)83)28-39-16-10-8-11-17-39)75-62(92)51-21-15-24-80(51)64(94)48(27-36(3)4)77-59(89)47(31-52(66)82)73-55(85)38(6)71-57(87)45(29-40-18-12-9-13-19-40)74-60(90)49(33-81)78-58(88)46(30-41-32-68-34-69-41)76-61(91)50-20-14-23-79(50)63(93)42(65)22-25-95-7/h8-13,16-19,32,34-38,42-51,81H,14-15,20-31,33,65H2,1-7H3,(H2,66,82)(H2,67,83)(H,68,69)(H,70,86)(H,71,87)(H,72,84)(H,73,85)(H,74,90)(H,75,92)(H,76,91)(H,77,89)(H,78,88)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

>  <InChI Key>
WDFPGCTWZZHLSF-BDTMIGBKSA-N

