
 CHEMBL2370818

216222  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370818

>  <PubChem CID>
73345502

>  <Formula>
C74H106ClN23O12

>  <Molecular Weight>
1545.261000

>  <IUPAC Name>
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoyl]amino]-6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCNC2=NNC(=N2)N)NC(=O)C(CCCCNC3=NNC(=N3)N)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C

>  <Isomeric SMILES>
C[C@@H](C(=O)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC2=NNC(=N2)N)NC(=O)[C@H](CCCCNC3=NNC(=N3)N)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C74H106ClN23O12/c1-42(2)35-55(64(104)87-54(22-11-12-31-80-43(3)4)70(110)98-34-16-23-60(98)69(109)83-44(5)61(76)101)88-63(103)53(21-10-14-33-82-74-93-72(78)95-97-74)85-62(102)52(20-9-13-32-81-73-92-71(77)94-96-73)86-68(108)59(41-99)91-67(107)58(39-48-17-15-30-79-40-48)90-66(106)57(37-46-25-28-51(75)29-26-46)89-65(105)56(84-45(6)100)38-47-24-27-49-18-7-8-19-50(49)36-47/h7-8,15,17-19,24-30,36,40,42-44,52-60,80,99H,9-14,16,20-23,31-35,37-39,41H2,1-6H3,(H2,76,101)(H,83,109)(H,84,100)(H,85,102)(H,86,108)(H,87,104)(H,88,103)(H,89,105)(H,90,106)(H,91,107)(H4,77,81,92,94,96)(H4,78,82,93,95,97)/t44-,52-,53-,54-,55-,56+,57-,58+,59-,60+/m0/s1

>  <InChI Key>
APYKABCXCKNQMG-UJTDJPINSA-N

