N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C25H28N4O6 — CID 40901792

IUPACN'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C25H28N4O6/c1-34-16-14-27-25(33)24(18-7-9-19(30)10-8-18)29(17-20-5-4-15-35-20)23(32)12-11-22(31)28-21-6-2-3-13-26-21/h2-10,13,15,24,30H,11-12,14,16-17H2,1H3,(H,27,33)(H,26,28,31)/t24-/m1/s1
InChIKeyMTEABHHEGQGUMR-XMMPIXPASA-N
MW480.52 g/mol
LogP2.63
Rot. Bonds12

About N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 40901792) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID40901792
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC NameN'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C25H28N4O6/c1-34-16-14-27-25(33)24(18-7-9-19(30)10-8-18)29(17-20-5-4-15-35-20)23(32)12-11-22(31)28-21-6-2-3-13-26-21/h2-10,13,15,24,30H,11-12,14,16-17H2,1H3,(H,27,33)(H,26,28,31)/t24-/m1/s1
InChIKeyMTEABHHEGQGUMR-XMMPIXPASA-N
XLogP2.63
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
CID 40901649
N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901811
N'-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901562
N'-[(1S)-1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901759
N'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205151
N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205185
N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901737
N'-(2-ethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205189
N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901718
N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 40819228
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205012
N'-(2-ethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204941

Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 40901792) is N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is COCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is MTEABHHEGQGUMR-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N4O6/c1-34-16-14-27-25(33)24(18-7-9-19(30)10-8-18)29(17-20-5-4-15-35-20)23(32)12-11-22(31)28-21-6-2-3-13-26-21/h2-10,13,15,24,30H,11-12,14,16-17H2,1H3,(H,27,33)(H,26,28,31)/t24-/m1/s1.
What are the key properties of N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 480.52 g/mol, XLogP of 2.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 40901792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).