
 CHEMBL3086280

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

>  <Chemical Name>
CHEMBL3086280

>  <PubChem CID>
72713068

>  <Formula>
C54H79N15O12

>  <Molecular Weight>
1130.319000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
14

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

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

>  <InChI Std. ID>
InChI=1S/C54H79N15O12/c1-6-31(4)44(67-46(74)36(55)25-34-19-21-35(71)22-20-34)52(80)64-41(28-43(56)72)49(77)65-42(29-70)50(78)63-40(27-33-16-11-8-12-17-33)51(79)68-69-54(81)66-39(24-30(2)3)48(76)61-37(18-13-23-60-53(58)59-5)47(75)62-38(45(57)73)26-32-14-9-7-10-15-32/h7-12,14-17,19-22,30-31,36-42,44,70-71H,6,13,18,23-29,55H2,1-5H3,(H2,56,72)(H2,57,73)(H,61,76)(H,62,75)(H,63,78)(H,64,80)(H,65,77)(H,67,74)(H,68,79)(H3,58,59,60)(H2,66,69,81)/t31-,36+,37-,38-,39-,40-,41-,42-,44-/m0/s1

>  <InChI Key>
PPIVUPDVKPSGRC-IUYBNYILSA-N

