N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

C27H36N4O5 — CID 40901737

IUPACN'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCCOc1ccc([C@@H](C(=O)NC2CCCC2)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H36N4O5/c1-3-36-22-13-11-20(12-14-22)26(27(34)29-21-8-4-5-9-21)31(18-19-35-2)25(33)16-15-24(32)30-23-10-6-7-17-28-23/h6-7,10-14,17,21,26H,3-5,8-9,15-16,18-19H2,1-2H3,(H,29,34)(H,28,30,32)/t26-/m0/s1
InChIKeyCPOHPTOKJXMIDJ-SANMLTNESA-N
MW496.61 g/mol
LogP3.47
Rot. Bonds13

About N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 40901737) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
PubChem CID40901737
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC NameN'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCCOc1ccc([C@@H](C(=O)NC2CCCC2)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H36N4O5/c1-3-36-22-13-11-20(12-14-22)26(27(34)29-21-8-4-5-9-21)31(18-19-35-2)25(33)16-15-24(32)30-23-10-6-7-17-28-23/h6-7,10-14,17,21,26H,3-5,8-9,15-16,18-19H2,1-2H3,(H,29,34)(H,28,30,32)/t26-/m0/s1
InChIKeyCPOHPTOKJXMIDJ-SANMLTNESA-N
XLogP3.47
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901811
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylpentanediamide
CID 3197370
N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901718
N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197442
N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102163
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'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197371
N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205185
N'-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3863561
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197297

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (CID 40901737) is N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is CPOHPTOKJXMIDJ-SANMLTNESA-N. The full InChI is InChI=1S/C27H36N4O5/c1-3-36-22-13-11-20(12-14-22)26(27(34)29-21-8-4-5-9-21)31(18-19-35-2)25(33)16-15-24(32)30-23-10-6-7-17-28-23/h6-7,10-14,17,21,26H,3-5,8-9,15-16,18-19H2,1-2H3,(H,29,34)(H,28,30,32)/t26-/m0/s1.
What are the key properties of N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 496.61 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 40901737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).