
 CHEMBL3314211

172176  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314211

>  <PubChem CID>
118707480

>  <Formula>
C61H83N17O11

>  <Molecular Weight>
1230.443000

>  <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]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

>  <XlogP>
1.7

>  <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)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)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/C61H83N17O11/c1-34(2)27-45(54(84)70-43(17-12-24-68-59(65)66-6)53(83)71-44(51(64)81)31-38-33-69-42-16-11-10-15-40(38)42)75-60(89)78-77-57(87)47(29-35-13-8-7-9-14-35)74-58(88)50(61(3,4)5)76-56(86)48(32-49(63)80)73-55(85)46(30-37-22-25-67-26-23-37)72-52(82)41(62)28-36-18-20-39(79)21-19-36/h7-11,13-16,18-23,25-26,33-34,41,43-48,50,69,79H,12,17,24,27-32,62H2,1-6H3,(H2,63,80)(H2,64,81)(H,70,84)(H,71,83)(H,72,82)(H,73,85)(H,74,88)(H,76,86)(H,77,87)(H3,65,66,68)(H2,75,78,89)/t41-,43+,44+,45+,46-,47+,48+,50-/m1/s1

>  <InChI Key>
UOIWXMBTAQUPLD-OXVFKXJTSA-N

