
 CHEMBL3314209

169173  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314209

>  <PubChem CID>
118707478

>  <Formula>
C60H81N17O11

>  <Molecular Weight>
1216.416000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-methyl-1-oxobutan-2-yl]butanediamide

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=NC=C4)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC4=CC=NC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C60H81N17O11/c1-33(2)26-45(54(83)69-43(16-11-23-67-59(64)65-5)53(82)70-44(51(63)80)30-38-32-68-42-15-10-9-14-40(38)42)74-60(88)77-76-57(86)47(28-35-12-7-6-8-13-35)73-58(87)50(34(3)4)75-56(85)48(31-49(62)79)72-55(84)46(29-37-21-24-66-25-22-37)71-52(81)41(61)27-36-17-19-39(78)20-18-36/h6-10,12-15,17-22,24-25,32-34,41,43-48,50,68,78H,11,16,23,26-31,61H2,1-5H3,(H2,62,79)(H2,63,80)(H,69,83)(H,70,82)(H,71,81)(H,72,84)(H,73,87)(H,75,85)(H,76,86)(H3,64,65,67)(H2,74,77,88)/t41-,43+,44+,45+,46-,47+,48+,50+/m1/s1

>  <InChI Key>
DZZYRRGVDUQOSP-UTXVBJHASA-N

