
 CHEMBL267862

197201  0  0  0  0  0  0  0  0999 V2000
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 88 90  1  0  0  0
 88 89  2  0  0  0
 90 95  1  0  0  0
 90 91  1  0  0  0
 90191  1  0  0  0
 91 92  1  0  0  0
 91192  1  0  0  0
 91193  1  0  0  0
 92 93  1  0  0  0
 92194  1  0  0  0
 92195  1  0  0  0
 93 95  1  0  0  0
 93 94  2  0  0  0
 95196  1  0  0  0
 96 97  1  0  0  0
 96197  1  0  0  0
 97 98  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL267862

>  <PubChem CID>
44316878

>  <Formula>
C66H99N19O13

>  <Molecular Weight>
1366.638000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-[[butylamino-(cyanoamino)methylidene]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCCCNC(=NCCCCC(C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CN=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N3CCCC3C(=O)NC(C)C(=O)N)NC(=O)C(CC4=CN=CN4)NC(=O)C5CCC(=O)N5)NC#N

>  <Isomeric SMILES>
CCCCNC(=NCCCC[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CN=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCC(=O)N5)NC#N

>  <InChI Std. ID>
InChI=1S/C66H99N19O13/c1-7-8-26-72-66(74-37-67)73-28-12-9-16-46(78-62(95)52(33-44-35-70-38-75-44)83-58(91)47-23-24-55(88)77-47)57(90)84-53(36-86)63(96)82-50(31-42-19-21-45(87)22-20-42)60(93)81-51(32-43-15-13-25-69-34-43)61(94)80-49(30-39(2)3)59(92)79-48(17-10-11-27-71-40(4)5)65(98)85-29-14-18-54(85)64(97)76-41(6)56(68)89/h13,15,19-22,25,34-35,38-41,46-54,71,86-87H,7-12,14,16-18,23-24,26-33,36H2,1-6H3,(H2,68,89)(H,70,75)(H,76,97)(H,77,88)(H,78,95)(H,79,92)(H,80,94)(H,81,93)(H,82,96)(H,83,91)(H,84,90)(H2,72,73,74)/t41-,46-,47+,48+,49+,50+,51-,52+,53+,54+/m1/s1

>  <InChI Key>
BJXVSYFFAWHYGX-XDWMFSOYSA-N

