
 CHEMBL2311023

202204  0  0  0  0  0  0  0  0999 V2000
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 88195  1  0  0  0
 89 90  2  0  0  0
 89 94  1  0  0  0
 90 91  1  0  0  0
 90196  1  0  0  0
 91 92  2  0  0  0
 91197  1  0  0  0
 92 93  1  0  0  0
 92 95  1  0  0  0
 93 94  2  0  0  0
 93198  1  0  0  0
 94199  1  0  0  0
 95200  1  0  0  0
 96201  1  0  0  0
 96202  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2311023

>  <PubChem CID>
71717290

>  <Formula>
C63H106N22O11

>  <Molecular Weight>
1347.684000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NCC(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C63H106N22O11/c1-5-38(4)52(59(95)83-47(20-13-29-75-63(71)72)60(96)85-30-14-21-49(85)58(94)80-44(53(66)89)17-9-10-26-64)84-56(92)46(19-12-28-74-62(69)70)81-55(91)45(18-11-27-73-61(67)68)82-57(93)48(31-37(2)3)76-34-41(32-39-15-7-6-8-16-39)79-51(88)36-77-50(87)35-78-54(90)43(65)33-40-22-24-42(86)25-23-40/h6-8,15-16,22-25,37-38,41,43-49,52,76,86H,5,9-14,17-21,26-36,64-65H2,1-4H3,(H2,66,89)(H,77,87)(H,78,90)(H,79,88)(H,80,94)(H,81,91)(H,82,93)(H,83,95)(H,84,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t38-,41-,43-,44-,45-,46-,47-,48-,49-,52-/m0/s1

>  <InChI Key>
AAPZKHUHCWNLSN-WPVLUZQDSA-N

