N-[(5R)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-[[(1S)-5-amino-1-[[5-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]carbamoyl]pentyl]amino]-6-oxo-hexyl]hexadecanamide

ID: ALA5177589

PubChem CID: 168276207

Max Phase: Preclinical

Molecular Formula: C99H171N25O17

Molecular Weight: 1983.62

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C99H171N25O17/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-44-83(126)108-54-33-27-42-79(121-95(138)77(40-25-31-52-102)119-94(137)76(39-24-30-51-101)120-96(139)78(41-26-32-53-103)122-98(141)82(59-68-46-48-70(125)49-47-68)124-90(133)72(104)60-69-61-111-73-37-22-21-36-71(69)73)93(136)118-74(38-23-29-50-100)91(134)109-55-34-28-45-84(127)112-62-85(128)116-75(43-35-56-110-99(106)107)92(135)115-67(7)89(132)114-66(6)88(131)113-63-86(129)117-81(58-65(4)5)97(140)123-80(87(105)130)57-64(2)3/h21-22,36-37,46-49,61,64-67,72,74-82,111,125H,8-20,23-35,38-45,50-60,62-63,100-104H2,1-7H3,(H2,105,130)(H,108,126)(H,109,134)(H,112,127)(H,113,131)(H,114,132)(H,115,135)(H,116,128)(H,117,129)(H,118,136)(H,119,137)(H,120,139)(H,121,138)(H,122,141)(H,123,140)(H,124,133)(H4,106,107,110)/t66-,67-,72-,74-,75-,76-,77-,78-,79+,80-,81-,82-/m0/s1

Standard InChI Key:  IGXJSHGTLSAEAI-CFHSFYIRSA-N

Molfile:  

 
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138139  1  0
138140  1  0
  2141  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5177589

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1983.62

Molecular Weight (Monoisotopic): 1982.3285

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. Nguyen T, Decker AM, Snyder RW, Tonetti EC, Gamage TF, Zhang Y..  (2022)  Neuropeptide B/W receptor 1 peptidomimetic agonists: Structure-activity relationships and plasma stability.,  231  [PMID:35101647] [10.1016/j.ejmech.2022.114149]

Source

Source(1):

• Scientific Literature