N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide

C28H32N4O4 — CID 40901617

IUPACN'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1
InChIInChI=1S/C28H32N4O4/c1-19(2)30-28(35)27(21-11-13-23(36-4)14-12-21)32(22-9-7-8-20(3)18-22)26(34)16-15-25(33)31-24-10-5-6-17-29-24/h5-14,17-19,27H,15-16H2,1-4H3,(H,30,35)(H,29,31,33)/t27-/m0/s1
InChIKeyDMUSKRHGQYYPHS-MHZLTWQESA-N
MW488.59 g/mol
LogP4.42
Rot. Bonds10

About N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide

N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 40901617) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
PubChem CID40901617
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1
InChIInChI=1S/C28H32N4O4/c1-19(2)30-28(35)27(21-11-13-23(36-4)14-12-21)32(22-9-7-8-20(3)18-22)26(34)16-15-25(33)31-24-10-5-6-17-29-24/h5-14,17-19,27H,15-16H2,1-4H3,(H,30,35)(H,29,31,33)/t27-/m0/s1
InChIKeyDMUSKRHGQYYPHS-MHZLTWQESA-N
XLogP4.42
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204960
N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204915
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204934
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197288
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197286
N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204962
N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204985
N'-(2-ethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204941
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
CID 3205051

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide (CID 40901617) is N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide is COc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1.
What is the InChIKey of N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is DMUSKRHGQYYPHS-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N4O4/c1-19(2)30-28(35)27(21-11-13-23(36-4)14-12-21)32(22-9-7-8-20(3)18-22)26(34)16-15-25(33)31-24-10-5-6-17-29-24/h5-14,17-19,27H,15-16H2,1-4H3,(H,30,35)(H,29,31,33)/t27-/m0/s1.
What are the key properties of N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide?
N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 488.59 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 40901617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).