3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid

C26H35N3O4 — CID 147301687

IUPAC3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cnc(N(CC)C2CCOCC2)c(NC(=O)Cc2ccc(C)cc2)c1
InChIInChI=1S/C26H35N3O4/c1-4-20(16-25(31)32)21-15-23(28-24(30)14-19-8-6-18(3)7-9-19)26(27-17-21)29(5-2)22-10-12-33-13-11-22/h6-9,15,17,20,22H,4-5,10-14,16H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyCWFCOFLFSJVPDQ-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.54
Rot. Bonds10

About 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid

3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid (PubChem CID 147301687) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid.

Molecular Properties

Compound Name3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid
PubChem CID147301687
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cnc(N(CC)C2CCOCC2)c(NC(=O)Cc2ccc(C)cc2)c1
InChIInChI=1S/C26H35N3O4/c1-4-20(16-25(31)32)21-15-23(28-24(30)14-19-8-6-18(3)7-9-19)26(27-17-21)29(5-2)22-10-12-33-13-11-22/h6-9,15,17,20,22H,4-5,10-14,16H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyCWFCOFLFSJVPDQ-UHFFFAOYSA-N
XLogP4.54
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid with MolForge

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Related Compounds

3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587341
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
CID 122586953
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599

Frequently Asked Questions

What is the IUPAC name of 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid?
The IUPAC name of 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid (CID 147301687) is 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid.
What is the SMILES notation for 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid?
The canonical SMILES for 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid is CCC(CC(=O)O)c1cnc(N(CC)C2CCOCC2)c(NC(=O)Cc2ccc(C)cc2)c1.
What is the InChIKey of 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid?
The InChIKey is CWFCOFLFSJVPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-4-20(16-25(31)32)21-15-23(28-24(30)14-19-8-6-18(3)7-9-19)26(27-17-21)29(5-2)22-10-12-33-13-11-22/h6-9,15,17,20,22H,4-5,10-14,16H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid?
3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid has a molecular weight of 453.58 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[ethyl(oxan-4-yl)amino]-5-[[2-(4-methylphenyl)acetyl]amino]-3-pyridinyl]pentanoic acid is sourced from PubChem (CID 147301687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).