
 CHEMBL262961

168170  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL262961

>  <PubChem CID>
44273842

>  <Formula>
C58H80N12O18

>  <Molecular Weight>
1233.344000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)O

>  <InChI Std. ID>
InChI=1S/C58H80N12O18/c1-29(2)46(55(84)61-27-44(75)63-42(28-71)54(83)64-38(21-22-45(76)77)51(80)62-31(5)49(78)67-41(58(87)88)25-34-15-11-8-12-16-34)69-53(82)40(26-43(60)74)66-57(86)48(32(6)72)70-52(81)39(24-33-13-9-7-10-14-33)65-56(85)47(30(3)4)68-50(79)37(59)23-35-17-19-36(73)20-18-35/h7-20,29-32,37-42,46-48,71-73H,21-28,59H2,1-6H3,(H2,60,74)(H,61,84)(H,62,80)(H,63,75)(H,64,83)(H,65,85)(H,66,86)(H,67,78)(H,68,79)(H,69,82)(H,70,81)(H,76,77)(H,87,88)/t31-,32+,37-,38-,39-,40-,41-,42-,46-,47-,48-/m0/s1

>  <InChI Key>
ACVHWIAXUHRQNU-QFQBIIJLSA-N

