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

C25H34N4O3S — CID 142385872

IUPAC1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(C)C(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C25H34N4O3S/c1-16-21(33-15-27-16)19-11-9-18(10-12-19)14-26-23(31)20-8-7-13-29(20)24(32)22(25(3,4)5)28(6)17(2)30/h9-12,15,20,22H,7-8,13-14H2,1-6H3,(H,26,31)
InChIKeyCXRDGSVMOPZROM-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.62
Rot. Bonds6

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

1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142385872) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID142385872
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(C)C(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C25H34N4O3S/c1-16-21(33-15-27-16)19-11-9-18(10-12-19)14-26-23(31)20-8-7-13-29(20)24(32)22(25(3,4)5)28(6)17(2)30/h9-12,15,20,22H,7-8,13-14H2,1-6H3,(H,26,31)
InChIKeyCXRDGSVMOPZROM-UHFFFAOYSA-N
XLogP3.62
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
1-(2,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 176987930
(2S)-1-(2-cyclopentylpropanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146358234
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane
CID 170703708
tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181850
1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167478574
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-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium
CID 170703865
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide
CID 156754357
1-(3-methyl-2-pyridin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139571998

Frequently Asked Questions

What is the IUPAC name of 1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142385872) is 1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N(C)C(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of 1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CXRDGSVMOPZROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-16-21(33-15-27-16)19-11-9-18(10-12-19)14-26-23(31)20-8-7-13-29(20)24(32)22(25(3,4)5)28(6)17(2)30/h9-12,15,20,22H,7-8,13-14H2,1-6H3,(H,26,31).
What are the key properties of 1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142385872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).