
 CHEMBL266506

160162  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL266506

>  <PubChem CID>
44274096

>  <Formula>
C54H77N11O18

>  <Molecular Weight>
1168.269000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]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>
-3.6

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)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)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]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)N)O

>  <InChI Std. ID>
InChI=1S/C54H77N11O18/c1-27(2)42(51(79)56-25-39(68)58-37(26-66)49(77)59-34(19-20-40(69)70)47(75)57-29(5)45(73)61-36(54(82)83)23-32-16-11-8-12-17-32)62-48(76)35(24-41(71)72)60-52(80)44(30(6)67)64-50(78)38-18-13-21-65(38)53(81)43(28(3)4)63-46(74)33(55)22-31-14-9-7-10-15-31/h7-12,14-17,27-30,33-38,42-44,66-67H,13,18-26,55H2,1-6H3,(H,56,79)(H,57,75)(H,58,68)(H,59,77)(H,60,80)(H,61,73)(H,62,76)(H,63,74)(H,64,78)(H,69,70)(H,71,72)(H,82,83)/t29-,30+,33-,34-,35-,36-,37-,38-,42-,43-,44-/m0/s1

>  <InChI Key>
CKUGXULXXWTDIV-GEECORNHSA-N

