N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide

C27H36N4O4 — CID 40901671

IUPACN'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
SMILESCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H36N4O4/c1-19-10-12-20(13-11-19)25(26(34)30-27(2,3)4)31(18-21-8-7-17-35-21)24(33)15-14-23(32)29-22-9-5-6-16-28-22/h5-6,9-13,16,21,25H,7-8,14-15,17-18H2,1-4H3,(H,30,34)(H,28,29,32)/t21-,25-/m0/s1
InChIKeyPZCDGTPBWISKKW-OFVILXPXSA-N
MW480.61 g/mol
LogP3.77
Rot. Bonds9

About N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide

N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide (PubChem CID 40901671) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
PubChem CID40901671
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
SMILESCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H36N4O4/c1-19-10-12-20(13-11-19)25(26(34)30-27(2,3)4)31(18-21-8-7-17-35-21)24(33)15-14-23(32)29-22-9-5-6-16-28-22/h5-6,9-13,16,21,25H,7-8,14-15,17-18H2,1-4H3,(H,30,34)(H,28,29,32)/t21-,25-/m0/s1
InChIKeyPZCDGTPBWISKKW-OFVILXPXSA-N
XLogP3.77
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
CID 40901678
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205012
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-2-ylpentanediamide
CID 98101929
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
CID 3205051
N'-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
CID 3205008
N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
CID 40901649
N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901718
N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204962
3-[(2S)-oxolan-2-yl]-N-pyridin-2-ylpropanamide
CID 51938440
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205027
N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide
CID 40624751
2-(oxolan-2-yl)-N-pyridin-2-ylacetamide
CID 110696665

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide (CID 40901671) is N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide is Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is PZCDGTPBWISKKW-OFVILXPXSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-19-10-12-20(13-11-19)25(26(34)30-27(2,3)4)31(18-21-8-7-17-35-21)24(33)15-14-23(32)29-22-9-5-6-16-28-22/h5-6,9-13,16,21,25H,7-8,14-15,17-18H2,1-4H3,(H,30,34)(H,28,29,32)/t21-,25-/m0/s1.
What are the key properties of N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide?
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 480.61 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 40901671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).