2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

C27H34FN3O3S2 — CID 166471730

IUPAC2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
SMILESCSC(C)(C)C(NC(=O)C1(F)CC1)C(=O)C1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C27H34FN3O3S2/c1-16-22(36-15-30-16)18-10-8-17(9-11-18)14-29-24(33)20-7-5-6-19(20)21(32)23(26(2,3)35-4)31-25(34)27(28)12-13-27/h8-11,15,19-20,23H,5-7,12-14H2,1-4H3,(H,29,33)(H,31,34)
InChIKeyZBQJZASPNALMNL-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.85
Rot. Bonds10

About 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 166471730) has the molecular formula C27H34FN3O3S2 and a molecular weight of 531.72 g/mol. Its IUPAC name is 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
PubChem CID166471730
Molecular FormulaC27H34FN3O3S2
Molecular Weight531.72 g/mol
Exact Mass531.20
IUPAC Name2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
SMILESCSC(C)(C)C(NC(=O)C1(F)CC1)C(=O)C1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C27H34FN3O3S2/c1-16-22(36-15-30-16)18-10-8-17(9-11-18)14-29-24(33)20-7-5-6-19(20)21(32)23(26(2,3)35-4)31-25(34)27(28)12-13-27/h8-11,15,19-20,23H,5-7,12-14H2,1-4H3,(H,29,33)(H,31,34)
InChIKeyZBQJZASPNALMNL-UHFFFAOYSA-N
XLogP4.85
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 177054568
cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 171590213
1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170575488
(2S,4R)-1-[(2R)-3-(6-aminohexylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139427151
cis-(1R,4S)-2-[(2S)-2-(ethylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 167264244
1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 167478409
(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166753133
cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 167386086
cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 177009995
(1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide
CID 156820330
(3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid
CID 170335048
(2S)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167039374

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (CID 166471730) is 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is CSC(C)(C)C(NC(=O)C1(F)CC1)C(=O)C1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1.
What is the InChIKey of 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?
The InChIKey is ZBQJZASPNALMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3S2/c1-16-22(36-15-30-16)18-10-8-17(9-11-18)14-29-24(33)20-7-5-6-19(20)21(32)23(26(2,3)35-4)31-25(34)27(28)12-13-27/h8-11,15,19-20,23H,5-7,12-14H2,1-4H3,(H,29,33)(H,31,34).
What are the key properties of 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?
2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 531.72 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-methylsulfanylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 166471730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).