
 BDBM86498

168173  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM86498

>  <PubChem CID>
57340618

>  <Formula>
C63H79ClN14O11

>  <Molecular Weight>
1243.862000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-(3-chlorophenyl)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CN=CN2)NC(=O)CC(C3=CC(=CC=C3)Cl)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CC6=CC=C(C=C6)O)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)C[C@H](C3=CC(=CC=C3)Cl)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC6=CC=C(C=C6)O)N

>  <InChI Std. ID>
InChI=1S/C63H79ClN14O11/c1-5-6-18-47(56(67)82)73-61(87)50(27-37-13-8-7-9-14-37)76-62(88)52(30-42-33-68-34-70-42)72-54(81)31-49(39-15-12-16-41(64)28-39)75-63(89)55(35(2)3)78-57(83)36(4)71-60(86)51(29-40-32-69-46-19-11-10-17-44(40)46)77-59(85)48(24-25-53(66)80)74-58(84)45(65)26-38-20-22-43(79)23-21-38/h7-17,19-23,28,32-36,45,47-52,55,69,79H,5-6,18,24-27,29-31,65H2,1-4H3,(H2,66,80)(H2,67,82)(H,68,70)(H,71,86)(H,72,81)(H,73,87)(H,74,84)(H,75,89)(H,76,88)(H,77,85)(H,78,83)/t36-,45+,47-,48-,49+,50-,51-,52-,55-/m0/s1

>  <InChI Key>
FEDDFRRPRHWJRD-SGMVTXKHSA-N

