(R,R,S,R,2R,2'R,4R,4'R)-N,N'-((S)-6-((S)-1-(2-(N-(2-((2R,4R)-4-amino-2-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethyl)-2-(2-amino-6-oxo-1H-purin-7(6H)-yl)acetamido)ethylamino)-1-oxo-6-(pyrazine-2-carboxamido)hexan-2-ylamino)-6-oxohexane-1,5-diyl)bis(4-amino-1-((2R,4R)-4-amino-1-((2S,4R)-4-guanidinopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide)

ID: ALA4554443

PubChem CID: 155556335

Max Phase: Preclinical

Molecular Formula: C74H111N33O15

Molecular Weight: 1702.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@H]1CN[C@H](C(=O)N2C[C@H](N)C[C@@H]2C(=O)N2C[C@H](N)C[C@@H]2C(=O)NCCCC[C@H](NC(=O)[C@H]2C[C@@H](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)NCCN(CC(=O)N2C[C@H](N)C[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(=O)Cn2cnc3nc(N)[nH]c(=O)c32)C1

Standard InChI:  InChI=1S/C74H111N33O15/c75-37-19-52(65(116)98-47(59(80)111)17-36-7-9-44(108)10-8-36)103(28-37)57(110)34-101(56(109)33-102-35-93-60-58(102)67(118)100-74(85)99-60)16-15-90-61(112)45(5-1-3-11-88-62(113)50-27-86-13-14-87-50)96-63(114)46(97-66(117)53-20-39(77)30-105(53)71(122)55-22-41(79)32-107(55)69(120)49-24-43(26-92-49)95-73(83)84)6-2-4-12-89-64(115)51-18-38(76)29-104(51)70(121)54-21-40(78)31-106(54)68(119)48-23-42(25-91-48)94-72(81)82/h7-10,13-14,27,35,37-43,45-49,51-55,91-92,108H,1-6,11-12,15-26,28-34,75-79H2,(H2,80,111)(H,88,113)(H,89,115)(H,90,112)(H,96,114)(H,97,117)(H,98,116)(H4,81,82,94)(H4,83,84,95)(H3,85,99,100,118)/t37-,38-,39-,40-,41-,42-,43-,45+,46+,47+,48+,49+,51-,52-,53-,54-,55-/m1/s1

Standard InChI Key:  XDETXXHCCSDRPP-HMKSWNGASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554443

   ---

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: 1702.92

Molecular Weight (Monoisotopic): 1701.8937

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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