(R,R,S,R,2S,2'S,4R,4'R)-N,N'-((2S,11S,14S,17S)-1-amino-6-(2-(2-amino-6-oxo-1H-purin-9(6H)-yl)acetyl)-2-(4-hydroxybenzyl)-1,4,10,13,16-pentaoxo-11,14-bis(4-(pyrazine-2-carboxamido)butyl)-3,6,9,12,15-pentaazahenicosane-17,21-diyl)bis(1-((2R,4R)-4-amino-1-((2S,4R)-4-guanidinopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)-4-guanidinopyrrolidine-2-carboxamide)

ID: ALA4541428

PubChem CID: 155551459

Max Phase: Preclinical

Molecular Formula: C82H121N39O16

Molecular Weight: 1909.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@@H]1C[C@@H](C(=O)NCCCC[C@H](NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@H]2C[C@@H](N)CN2C(=O)[C@@H]2C[C@@H](NC(=N)N)CN2)C(=O)N[C@@H](CCCCNC(=O)c2cnccn2)C(=O)N[C@@H](CCCCNC(=O)c2cnccn2)C(=O)NCCN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)N(C(=O)[C@H]2C[C@@H](N)CN2C(=O)[C@@H]2C[C@@H](NC(=N)N)CN2)C1

Standard InChI:  InChI=1S/C82H121N39O16/c83-42-24-59(118(34-42)74(134)53-26-44(30-103-53)106-78(86)87)76(136)120-36-46(108-80(90)91)28-57(120)71(131)101-16-6-3-9-51(113-72(132)58-29-47(109-81(92)93)37-121(58)77(137)60-25-43(84)35-119(60)75(135)54-27-45(31-104-54)107-79(88)89)70(130)112-50(8-2-5-15-100-68(128)56-33-96-18-20-98-56)69(129)111-49(7-1-4-14-99-67(127)55-32-95-17-19-97-55)66(126)102-21-22-116(62(124)39-117-40-105-63-65(117)114-82(94)115-73(63)133)38-61(123)110-52(64(85)125)23-41-10-12-48(122)13-11-41/h10-13,17-20,32-33,40,42-47,49-54,57-60,103-104,122H,1-9,14-16,21-31,34-39,83-84H2,(H2,85,125)(H,99,127)(H,100,128)(H,101,131)(H,102,126)(H,110,123)(H,111,129)(H,112,130)(H,113,132)(H4,86,87,106)(H4,88,89,107)(H4,90,91,108)(H4,92,93,109)(H3,94,114,115,133)/t42-,43-,44-,45-,46-,47-,49+,50+,51+,52+,53+,54+,57+,58+,59-,60-/m1/s1

Standard InChI Key:  OXCVEZTXIOBQSB-VHTJHROZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4541428

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1909.13

Molecular Weight (Monoisotopic): 1907.9853

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Aromatic Rings: ┄

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References

1. Dai Y, Peralta AN, Wynn JE, Sherpa C, Li H, Verma A, Le Grice SFJ, Santos WL..  (2019)  Molecular recognition of a branched peptide with HIV-1 Rev Response Element (RRE) RNA.,  27  (8): [PMID:30879859] [10.1016/j.bmc.2019.03.016]

Source

Source(1):

• Scientific Literature