(2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide

C29H40N4O3 — CID 166510341

IUPAC(2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide
SMILESCCC(=O)N1CCC[C@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
InChIInChI=1S/C29H40N4O3/c1-8-24(34)32-18-10-12-23(32)27(36)33(22-15-13-21(14-16-22)28(2,3)4)25(20-11-9-17-30-19-20)26(35)31-29(5,6)7/h9,11,13-17,19,23,25H,8,10,12,18H2,1-7H3,(H,31,35)/t23-,25?/m0/s1
InChIKeyOHARNRIJTHUHIE-LFQPHHBNSA-N
MW492.66 g/mol
LogP4.77
Rot. Bonds6

About (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide

(2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide (PubChem CID 166510341) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide
PubChem CID166510341
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name(2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide
SMILESCCC(=O)N1CCC[C@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1
InChIInChI=1S/C29H40N4O3/c1-8-24(34)32-18-10-12-23(32)27(36)33(22-15-13-21(14-16-22)28(2,3)4)25(20-11-9-17-30-19-20)26(35)31-29(5,6)7/h9,11,13-17,19,23,25H,8,10,12,18H2,1-7H3,(H,31,35)/t23-,25?/m0/s1
InChIKeyOHARNRIJTHUHIE-LFQPHHBNSA-N
XLogP4.77
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166510372
2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 166791221
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)pyridine-3-carboxamide
CID 45489437
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)pyridine-4-carboxamide
CID 45489439
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894217
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156894752
N-tert-butyl-2-(4-tert-butyl-N-(2-pyridin-3-ylacetyl)anilino)-2-pyridin-3-ylacetamide
CID 44634782
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 146148668
(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide
CID 156894702
N-[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
CID 46897843
(2R)-N-(4-tert-butylphenyl)-N-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040656
N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 156894097

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide (CID 166510341) is (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide is CCC(=O)N1CCC[C@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1.
What is the InChIKey of (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide?
The InChIKey is OHARNRIJTHUHIE-LFQPHHBNSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-8-24(34)32-18-10-12-23(32)27(36)33(22-15-13-21(14-16-22)28(2,3)4)25(20-11-9-17-30-19-20)26(35)31-29(5,6)7/h9,11,13-17,19,23,25H,8,10,12,18H2,1-7H3,(H,31,35)/t23-,25?/m0/s1.
What are the key properties of (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide?
(2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide has a molecular weight of 492.66 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166510341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).