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

C26H30N4O5 — CID 40901649

IUPACN'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)29-25(34)24(18-9-11-19(31)12-10-18)30(17-20-7-6-16-35-20)23(33)14-13-22(32)28-21-8-4-5-15-27-21/h4-12,15-16,24,31H,13-14,17H2,1-3H3,(H,29,34)(H,27,28,32)/t24-/m1/s1
InChIKeyVNIYWBQPUMZUDX-XMMPIXPASA-N
MW478.55 g/mol
LogP3.78
Rot. Bonds9

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

N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 40901649) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
PubChem CID40901649
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC NameN'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)29-25(34)24(18-9-11-19(31)12-10-18)30(17-20-7-6-16-35-20)23(33)14-13-22(32)28-21-8-4-5-15-27-21/h4-12,15-16,24,31H,13-14,17H2,1-3H3,(H,29,34)(H,27,28,32)/t24-/m1/s1
InChIKeyVNIYWBQPUMZUDX-XMMPIXPASA-N
XLogP3.78
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901792
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205012
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
CID 40901678
N-tert-butyl-2-[furan-2-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 3178967
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
CID 40901671
N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205556
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-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'-(furan-2-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205151
N-[2-[[(1S)-2-(tert-butylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 25315033
N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901718

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (CID 40901649) is N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is VNIYWBQPUMZUDX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(2,3)29-25(34)24(18-9-11-19(31)12-10-18)30(17-20-7-6-16-35-20)23(33)14-13-22(32)28-21-8-4-5-15-27-21/h4-12,15-16,24,31H,13-14,17H2,1-3H3,(H,29,34)(H,27,28,32)/t24-/m1/s1.
What are the key properties of N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 478.55 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 40901649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).