
 CHEMBL3085810

152154  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3085810

>  <PubChem CID>
72712870

>  <Formula>
C51H73N15O13

>  <Molecular Weight>
1104.237000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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>
-2.4

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
15

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

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

>  <InChI Std. ID>
InChI=1S/C51H73N15O13/c1-28(2)21-36(45(74)58-34(15-10-20-57-50(55)56-3)44(73)59-35(42(54)71)23-29-11-6-4-7-12-29)64-51(79)66-65-49(78)37(24-30-13-8-5-9-14-30)60-48(77)40(27-68)63-46(75)38(25-41(53)70)61-47(76)39(26-67)62-43(72)33(52)22-31-16-18-32(69)19-17-31/h4-9,11-14,16-19,28,33-40,67-69H,10,15,20-27,52H2,1-3H3,(H2,53,70)(H2,54,71)(H,58,74)(H,59,73)(H,60,77)(H,61,76)(H,62,72)(H,63,75)(H,65,78)(H3,55,56,57)(H2,64,66,79)/t33-,34+,35+,36+,37+,38+,39+,40+/m1/s1

>  <InChI Key>
JSOGMSMRQPKZMU-PBDMPTIOSA-N

