
 CHEMBL413178

201202  0  0  0  0  0  0  0  0999 V2000
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 81 82  1  0  0  0
 81178  1  0  0  0
 81179  1  0  0  0
 82 83  1  0  0  0
 82180  1  0  0  0
 82181  1  0  0  0
 83 84  2  0  0  0
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 84 85  1  0  0  0
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 85183  1  0  0  0
 86184  1  0  0  0
 86185  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 89 90  1  0  0  0
 89186  1  0  0  0
 90 96  1  0  0  0
 90 91  1  0  0  0
 90187  1  0  0  0
 91 92  1  0  0  0
 91188  1  0  0  0
 91189  1  0  0  0
 92 93  1  0  0  0
 92190  1  0  0  0
 92191  1  0  0  0
 93 94  1  0  0  0
 93192  1  0  0  0
 93193  1  0  0  0
 94 95  1  0  0  0
 94194  1  0  0  0
 94195  1  0  0  0
 95196  1  0  0  0
 95197  1  0  0  0
 96 98  1  0  0  0
 96 97  2  0  0  0
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 99200  1  0  0  0
 99201  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL413178

>  <PubChem CID>
10534522

>  <Formula>
C62H102N22O15

>  <Molecular Weight>
1395.637000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-6.6

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C62H102N22O15/c1-34-20-22-39(23-21-34)28-40(65)54(93)74-30-47(87)73-31-49(89)78-45(29-38-14-6-5-7-15-38)58(97)84-50(37(4)86)60(99)75-32-48(88)76-35(2)52(91)80-44(19-13-27-72-62(69)70)56(95)82-42(17-9-11-25-64)57(96)83-46(33-85)59(98)77-36(3)53(92)81-43(18-12-26-71-61(67)68)55(94)79-41(51(66)90)16-8-10-24-63/h5-7,14-15,20-23,35-37,40-46,50,85-86H,8-13,16-19,24-33,63-65H2,1-4H3,(H2,66,90)(H,73,87)(H,74,93)(H,75,99)(H,76,88)(H,77,98)(H,78,89)(H,79,94)(H,80,91)(H,81,92)(H,82,95)(H,83,96)(H,84,97)(H4,67,68,71)(H4,69,70,72)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1

>  <InChI Key>
OTTYFHZXXDGHFW-YILJZHMHSA-N

