
 CHEMBL407023

201204  0  0  0  0  0  0  0  0999 V2000
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 82 83  2  0  0  0
 82 86  1  0  0  0
 83 84  1  0  0  0
 83191  1  0  0  0
 84 85  2  0  0  0
 85 86  1  0  0  0
 85192  1  0  0  0
 86193  1  0  0  0
 87 88  1  0  0  0
 87194  1  0  0  0
 88 90  1  0  0  0
 88 89  2  0  0  0
 90 95  1  0  0  0
 90 91  1  0  0  0
 90195  1  0  0  0
 91 92  1  0  0  0
 91196  1  0  0  0
 91197  1  0  0  0
 92 93  1  0  0  0
 92198  1  0  0  0
 92199  1  0  0  0
 93 95  1  0  0  0
 93 94  2  0  0  0
 95200  1  0  0  0
 96 97  1  0  0  0
 96201  1  0  0  0
 97 98  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL407023

>  <PubChem CID>
44316687

>  <Formula>
C64H103N21O13

>  <Molecular Weight>
1374.662000

>  <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]-5-(diaminomethylideneamino)-1-oxopentan-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>
-1.0

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCCCNC(=NCCCCC(C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)C4CCC(=O)N4)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](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H]4CCC(=O)N4)NC#N

>  <InChI Std. ID>
InChI=1S/C64H103N21O13/c1-7-8-25-72-64(74-35-65)73-27-12-9-15-43(78-59(95)49(32-41-33-69-36-75-41)83-56(92)45-23-24-52(88)77-45)55(91)84-50(34-86)60(96)82-48(31-40-19-21-42(87)22-20-40)58(94)79-44(17-13-28-71-63(67)68)54(90)81-47(30-37(2)3)57(93)80-46(16-10-11-26-70-38(4)5)62(98)85-29-14-18-51(85)61(97)76-39(6)53(66)89/h19-22,33,36-39,43-51,70,86-87H,7-18,23-32,34H2,1-6H3,(H2,66,89)(H,69,75)(H,76,97)(H,77,88)(H,78,95)(H,79,94)(H,80,93)(H,81,90)(H,82,96)(H,83,92)(H,84,91)(H4,67,68,71)(H2,72,73,74)/t39-,43-,44-,45+,46+,47+,48+,49+,50+,51+/m1/s1

>  <InChI Key>
AMKZOUFNTFUDBV-ZIXRLVEISA-N

