
 CHEMBL2151647

166168  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2151647

>  <PubChem CID>
71456525

>  <Formula>
C55H79N17O15

>  <Molecular Weight>
1218.341000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(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]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-4.2

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
17

>  <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(CC(=O)N)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](CC(=O)N)NC(=O)[C@@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C55H79N17O15/c1-29(2)21-37(48(81)63-35(15-10-20-62-54(60)61-3)47(80)64-36(45(59)78)23-30-11-6-4-7-12-30)70-55(87)72-71-53(86)38(24-31-13-8-5-9-14-31)66-51(84)41(27-73)69-50(83)40(26-44(58)77)67-52(85)42(28-74)68-49(82)39(25-43(57)76)65-46(79)34(56)22-32-16-18-33(75)19-17-32/h4-9,11-14,16-19,29,34-42,73-75H,10,15,20-28,56H2,1-3H3,(H2,57,76)(H2,58,77)(H2,59,78)(H,63,81)(H,64,80)(H,65,79)(H,66,84)(H,67,85)(H,68,82)(H,69,83)(H,71,86)(H3,60,61,62)(H2,70,72,87)/t34-,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1

>  <InChI Key>
JBXOMEGEUQIXCM-NBGSORJVSA-N

