
 CHEMBL3314210

170175  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314210

>  <PubChem CID>
118707479

>  <Formula>
C63H79N17O11

>  <Molecular Weight>
1250.433000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-N-[(1S)-2-[[(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]-2-oxo-1-phenylethyl]butanediamide

>  <XlogP>
1.6

>  <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(C4=CC=CC=C4)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=NC=C5)NC(=O)C(CC6=CC=C(C=C6)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](C4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC5=CC=NC=C5)NC(=O)[C@@H](CC6=CC=C(C=C6)O)N

>  <InChI Std. ID>
InChI=1S/C63H79N17O11/c1-36(2)29-48(57(86)72-46(19-12-26-70-62(67)68-3)56(85)73-47(54(66)83)33-41-35-71-45-18-11-10-17-43(41)45)77-63(91)80-79-60(89)50(31-37-13-6-4-7-14-37)76-61(90)53(40-15-8-5-9-16-40)78-59(88)51(34-52(65)82)75-58(87)49(32-39-24-27-69-28-25-39)74-55(84)44(64)30-38-20-22-42(81)23-21-38/h4-11,13-18,20-25,27-28,35-36,44,46-51,53,71,81H,12,19,26,29-34,64H2,1-3H3,(H2,65,82)(H2,66,83)(H,72,86)(H,73,85)(H,74,84)(H,75,87)(H,76,90)(H,78,88)(H,79,89)(H3,67,68,70)(H2,77,80,91)/t44-,46+,47+,48+,49-,50+,51+,53+/m1/s1

>  <InChI Key>
QMCDNJYXERIWBT-MAFOVJSISA-N

