
 CHEMBL2151649

174176  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2151649

>  <PubChem CID>
71460218

>  <Formula>
C58H85N17O14

>  <Molecular Weight>
1244.423000

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

>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
16

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

>  <InChI Std. ID>
InChI=1S/C58H85N17O14/c1-6-32(4)47(73-53(85)43(29-46(61)79)68-49(81)37(59)25-35-19-21-36(77)22-20-35)56(88)70-42(28-45(60)78)52(84)71-44(30-76)54(86)69-41(27-34-16-11-8-12-17-34)55(87)74-75-58(89)72-40(24-31(2)3)51(83)66-38(18-13-23-65-57(63)64-5)50(82)67-39(48(62)80)26-33-14-9-7-10-15-33/h7-12,14-17,19-22,31-32,37-44,47,76-77H,6,13,18,23-30,59H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,80)(H,66,83)(H,67,82)(H,68,81)(H,69,86)(H,70,88)(H,71,84)(H,73,85)(H,74,87)(H3,63,64,65)(H2,72,75,89)/t32-,37+,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1

>  <InChI Key>
MBFRSORKHTYFNW-KCFGJDGESA-N

