
 CHEMBL3314218

160164  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314218

>  <PubChem CID>
118707487

>  <Formula>
C57H76N16O11

>  <Molecular Weight>
1161.336000

>  <IUPAC Name>
(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide

>  <XlogP>
0.8

>  <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(CO)NC(=O)C(C)NC(=O)C(CC4=CC=NC=C4)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
C[C@@H](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=CNC3=CC=CC=C32)C(=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/C57H76N16O11/c1-32(2)25-44(53(81)66-42(15-10-22-63-56(60)61-4)51(79)67-43(48(59)76)29-37-30-64-41-14-9-8-13-39(37)41)71-57(84)73-72-55(83)46(27-34-11-6-5-7-12-34)69-54(82)47(31-74)70-49(77)33(3)65-52(80)45(28-36-20-23-62-24-21-36)68-50(78)40(58)26-35-16-18-38(75)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-47,64,74-75H,10,15,22,25-29,31,58H2,1-4H3,(H2,59,76)(H,65,80)(H,66,81)(H,67,79)(H,68,78)(H,69,82)(H,70,77)(H,72,83)(H3,60,61,63)(H2,71,73,84)/t33-,40+,42-,43-,44-,45+,46-,47-/m0/s1

>  <InChI Key>
GMPDKZHBWSZMLZ-OKAKWAGCSA-N

