1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C25H36N4O3S — CID 155154699

IUPAC1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCNC(C(=O)N1CC(OC)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C25H36N4O3S/c1-7-26-22(25(3,4)5)24(31)29-14-19(32-6)12-20(29)23(30)27-13-17-8-10-18(11-9-17)21-16(2)28-15-33-21/h8-11,15,19-20,22,26H,7,12-14H2,1-6H3,(H,27,30)
InChIKeyWVYXLJDPKOSTDI-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.37
Rot. Bonds8

About 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155154699) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID155154699
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCNC(C(=O)N1CC(OC)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C25H36N4O3S/c1-7-26-22(25(3,4)5)24(31)29-14-19(32-6)12-20(29)23(30)27-13-17-8-10-18(11-9-17)21-16(2)28-15-33-21/h8-11,15,19-20,22,26H,7,12-14H2,1-6H3,(H,27,30)
InChIKeyWVYXLJDPKOSTDI-UHFFFAOYSA-N
XLogP3.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide
CID 126619626
(2S,4S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163299611
(4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166016717
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
[(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate
CID 142609606
(2R,4S)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166735255
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163951292
7-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid
CID 139034104
(4R)-1-[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 165376609
7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]heptanoic acid;hydrochloride
CID 171322963
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 148569293
methyl 10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoate
CID 163373995

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155154699) is 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCNC(C(=O)N1CC(OC)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WVYXLJDPKOSTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-7-26-22(25(3,4)5)24(31)29-14-19(32-6)12-20(29)23(30)27-13-17-8-10-18(11-9-17)21-16(2)28-15-33-21/h8-11,15,19-20,22,26H,7,12-14H2,1-6H3,(H,27,30).
What are the key properties of 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 472.66 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155154699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).