
 CHEMBL2152054

172176  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2152054

>  <PubChem CID>
71458412

>  <Formula>
C62H81N15O14

>  <Molecular Weight>
1260.421000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-1.400

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C62H81N15O14/c1-34(2)24-45(58(87)71-43(18-11-23-63)57(86)72-44(54(67)83)26-35-12-5-3-6-13-35)70-53(82)32-69-56(85)46(27-36-14-7-4-8-15-36)74-62(91)50(33-78)77-61(90)49(30-52(66)81)76-59(88)47(28-38-31-68-42-17-10-9-16-40(38)42)75-60(89)48(29-51(65)80)73-55(84)41(64)25-37-19-21-39(79)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,68,78-79H,11,18,23-30,32-33,63-64H2,1-2H3,(H2,65,80)(H2,66,81)(H2,67,83)(H,69,85)(H,70,82)(H,71,87)(H,72,86)(H,73,84)(H,74,91)(H,75,89)(H,76,88)(H,77,90)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

>  <InChI Key>
HRWKLPOVMNOZNU-INXYWQKQSA-N

