[(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate

C38H52FN5O5S3 — CID 144894988

IUPAC[(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate
SMILESCCCCC(=O)N(CCC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CCC(=O)NCCSSc2ccccn2)Cc2ccc(F)cc2)cs1)C(C)C
InChIInChI=1S/C38H52FN5O5S3/c1-6-8-12-36(47)44(21-7-2)32(26(3)4)24-33(49-27(5)45)38-43-31(25-50-38)37(48)42-30(23-28-13-15-29(39)16-14-28)17-18-34(46)40-20-22-51-52-35-11-9-10-19-41-35/h9-11,13-16,19,25-26,30,32-33H,6-8,12,17-18,20-24H2,1-5H3,(H,40,46)(H,42,48)/t30-,32-,33-/m1/s1
InChIKeyCQLBVZIEANKTMD-JORIVFIJSA-N
MW774.06 g/mol
LogP7.80
Rot. Bonds23

About [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate

[(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate (PubChem CID 144894988) has the molecular formula C38H52FN5O5S3 and a molecular weight of 774.06 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate
PubChem CID144894988
Molecular FormulaC38H52FN5O5S3
Molecular Weight774.06 g/mol
Exact Mass773.31
IUPAC Name[(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate
SMILESCCCCC(=O)N(CCC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CCC(=O)NCCSSc2ccccn2)Cc2ccc(F)cc2)cs1)C(C)C
InChIInChI=1S/C38H52FN5O5S3/c1-6-8-12-36(47)44(21-7-2)32(26(3)4)24-33(49-27(5)45)38-43-31(25-50-38)37(48)42-30(23-28-13-15-29(39)16-14-28)17-18-34(46)40-20-22-51-52-35-11-9-10-19-41-35/h9-11,13-16,19,25-26,30,32-33H,6-8,12,17-18,20-24H2,1-5H3,(H,40,46)(H,42,48)/t30-,32-,33-/m1/s1
InChIKeyCQLBVZIEANKTMD-JORIVFIJSA-N
XLogP7.80
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.06
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate with MolForge

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Related Compounds

4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid
CID 166909436
4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid
CID 154959336
5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 144685327
methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate
CID 145146380
[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate
CID 157162012
[1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate
CID 123191552
[(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 118669384
4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine
CID 168969078
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;3-[[5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoyl]amino]propyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
CID 162107954
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67624020
2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate
CID 123870173
(4S)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
CID 170005846

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate?
The IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate (CID 144894988) is [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate?
The canonical SMILES for [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate is CCCCC(=O)N(CCC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CCC(=O)NCCSSc2ccccn2)Cc2ccc(F)cc2)cs1)C(C)C.
What is the InChIKey of [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate?
The InChIKey is CQLBVZIEANKTMD-JORIVFIJSA-N. The full InChI is InChI=1S/C38H52FN5O5S3/c1-6-8-12-36(47)44(21-7-2)32(26(3)4)24-33(49-27(5)45)38-43-31(25-50-38)37(48)42-30(23-28-13-15-29(39)16-14-28)17-18-34(46)40-20-22-51-52-35-11-9-10-19-41-35/h9-11,13-16,19,25-26,30,32-33H,6-8,12,17-18,20-24H2,1-5H3,(H,40,46)(H,42,48)/t30-,32-,33-/m1/s1.
What are the key properties of [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate?
[(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate has a molecular weight of 774.06 g/mol, XLogP of 7.80, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate is sourced from PubChem (CID 144894988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).