
 CHEMBL263335

159161  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL263335

>  <PubChem CID>
44273843

>  <Formula>
C53H76N12O18

>  <Molecular Weight>
1169.257000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]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>
-5.0

>  <Hydrogen Bond Donors>
16

>  <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)N)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC3=CC=C(C=C3)O)N

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

>  <InChI Std. ID>
InChI=1S/C53H76N12O18/c1-26(2)42(51(80)56-23-40(70)58-36(24-66)48(77)59-33(17-18-41(71)72)46(75)57-28(5)44(73)61-35(53(82)83)21-29-10-7-6-8-11-29)63-47(76)34(22-39(55)69)60-49(78)37(25-67)62-50(79)38-12-9-19-65(38)52(81)43(27(3)4)64-45(74)32(54)20-30-13-15-31(68)16-14-30/h6-8,10-11,13-16,26-28,32-38,42-43,66-68H,9,12,17-25,54H2,1-5H3,(H2,55,69)(H,56,80)(H,57,75)(H,58,70)(H,59,77)(H,60,78)(H,61,73)(H,62,79)(H,63,76)(H,64,74)(H,71,72)(H,82,83)/t28-,32-,33-,34-,35-,36-,37-,38-,42-,43-/m0/s1

>  <InChI Key>
BAIHRGSFCCUSBJ-ZIEPZQJASA-N

