
 CHEMBL376719

168172  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL376719

>  <PubChem CID>
11434781

>  <Formula>
C60H82N12O14

>  <Molecular Weight>
1195.386000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C4CCCN4C(=O)C(C(C)C)NC(=O)C(CC5=CC=CC=C5)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=CC=C5)N)O

>  <InChI Std. ID>
InChI=1S/C60H82N12O14/c1-33(2)48(68-55(81)43(31-47(75)76)67-59(85)50(36(6)73)70-57(83)45-25-17-27-72(45)60(86)49(34(3)4)69-53(79)40(61)28-37-18-10-7-11-19-37)58(84)63-32-46(74)71-26-16-24-44(71)56(82)66-42(30-39-22-14-9-15-23-39)54(80)64-35(5)52(78)65-41(51(62)77)29-38-20-12-8-13-21-38/h7-15,18-23,33-36,40-45,48-50,73H,16-17,24-32,61H2,1-6H3,(H2,62,77)(H,63,84)(H,64,80)(H,65,78)(H,66,82)(H,67,85)(H,68,81)(H,69,79)(H,70,83)(H,75,76)/t35-,36+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1

>  <InChI Key>
BAYUFTCZBUGKHJ-KTHKGSMISA-N

