2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C41H52N4O8 — CID 135147400

About 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 135147400) has the molecular formula C41H52N4O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• PubChem CID: 135147400
• Molecular Formula: C41H52N4O8
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.38
• IUPAC Name: 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• SMILES: CCN(c1cc(-c2ccc(OCCCCOc3cc(C(C(=O)O)C(C)C)on3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C41H52N4O8/c1-7-45(31-14-18-50-19-15-31)35-22-30(21-33(28(35)6)39(46)42-24-34-26(4)20-27(5)43-40(34)47)29-10-12-32(13-11-29)51-16-8-9-17-52-37-23-36(53-44-37)38(25(2)3)41(48)49/h10-13,20-23,25,31,38H,7-9,14-19,24H2,1-6H3,(H,42,46)(H,43,47)(H,48,49)
• InChIKey: PABWAHQVAICQFA-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 156.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 135147400) is 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CCN(c1cc(-c2ccc(OCCCCOc3cc(C(C(=O)O)C(C)C)on3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The InChIKey is PABWAHQVAICQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O8/c1-7-45(31-14-18-50-19-15-31)35-22-30(21-33(28(35)6)39(46)42-24-34-26(4)20-27(5)43-40(34)47)29-10-12-32(13-11-29)51-16-8-9-17-52-37-23-36(53-44-37)38(25(2)3)41(48)49/h10-13,20-23,25,31,38H,7-9,14-19,24H2,1-6H3,(H,42,46)(H,43,47)(H,48,49).

What are the key properties of 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 728.89 g/mol, XLogP of 6.95, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 135147400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).