
 CHEMBL411168

201202  0  0  0  0  0  0  0  0999 V2000
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 87187  1  0  0  0
 88 90  1  0  0  0
 88 89  2  0  0  0
 90 91  1  0  0  0
 90188  1  0  0  0
 91 97  1  0  0  0
 91 92  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
 95 96  1  0  0  0
 95196  1  0  0  0
 95197  1  0  0  0
 96198  1  0  0  0
 96199  1  0  0  0
 97 99  1  0  0  0
 97 98  2  0  0  0
 99200  1  0  0  0
 99201  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL411168

>  <PubChem CID>
10844105

>  <Formula>
C62H102N22O15

>  <Molecular Weight>
1395.637000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[2-[[2-[[2-[(4-methylphenyl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]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)CNCC(=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

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CNCC(=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

>  <InChI Std. ID>
InChI=1S/C62H102N22O15/c1-35-20-22-40(23-21-35)29-70-30-47(87)73-31-48(88)74-32-50(90)78-45(28-39-14-6-5-7-15-39)58(97)84-51(38(4)86)60(99)75-33-49(89)76-36(2)53(92)80-44(19-13-27-72-62(68)69)56(95)82-42(17-9-11-25-64)57(96)83-46(34-85)59(98)77-37(3)54(93)81-43(18-12-26-71-61(66)67)55(94)79-41(52(65)91)16-8-10-24-63/h5-7,14-15,20-23,36-38,41-46,51,70,85-86H,8-13,16-19,24-34,63-64H2,1-4H3,(H2,65,91)(H,73,87)(H,74,88)(H,75,99)(H,76,89)(H,77,98)(H,78,90)(H,79,94)(H,80,92)(H,81,93)(H,82,95)(H,83,96)(H,84,97)(H4,66,67,71)(H4,68,69,72)/t36-,37-,38+,41-,42-,43-,44-,45-,46-,51-/m0/s1

>  <InChI Key>
MEPSQOOWEQUSDG-JDSHJPIKSA-N

