N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide

C27H32N4O3S — CID 40901678

IUPACN'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H32N4O3S/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/h5-13,16-17,25H,14-15,18H2,1-4H3,(H,30,34)(H,28,29,32)/t25-/m0/s1
InChIKeyCCDAXVQGJSAZCQ-VWLOTQADSA-N
MW492.65 g/mol
LogP4.86
Rot. Bonds9

About N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide

N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide (PubChem CID 40901678) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
PubChem CID40901678
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H32N4O3S/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/h5-13,16-17,25H,14-15,18H2,1-4H3,(H,30,34)(H,28,29,32)/t25-/m0/s1
InChIKeyCCDAXVQGJSAZCQ-VWLOTQADSA-N
XLogP4.86
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.86
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'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
CID 40901671
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205012
N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
CID 40901649
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
CID 3205051
N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901718
N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
CID 3216235
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205027
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205502
N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
CID 3204981
N'-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
CID 3205008
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205543
N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205556

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide (CID 40901678) is N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide is Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide?
The InChIKey is CCDAXVQGJSAZCQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N4O3S/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/h5-13,16-17,25H,14-15,18H2,1-4H3,(H,30,34)(H,28,29,32)/t25-/m0/s1.
What are the key properties of N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide?
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide has a molecular weight of 492.65 g/mol, XLogP of 4.86, 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-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 40901678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).