tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate

C34H42N2O4 — CID 58136511

About tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate

tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate (PubChem CID 58136511) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate
• PubChem CID: 58136511
• Molecular Formula: C34H42N2O4
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.31
• IUPAC Name: tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate
• SMILES: Cc1ccc(=O)n(Cc2ccc(C(C(=O)Nc3cccc(CCC(=O)OC(C)(C)C)c3C)C3CCCC3)cc2)c1
• InChI: InChI=1S/C34H42N2O4/c1-23-13-19-30(37)36(21-23)22-25-14-16-28(17-15-25)32(27-9-6-7-10-27)33(39)35-29-12-8-11-26(24(29)2)18-20-31(38)40-34(3,4)5/h8,11-17,19,21,27,32H,6-7,9-10,18,20,22H2,1-5H3,(H,35,39)
• InChIKey: MZOXKEJDVTZTFR-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate?

The IUPAC name of tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate (CID 58136511) is tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate?

The canonical SMILES for tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate is Cc1ccc(=O)n(Cc2ccc(C(C(=O)Nc3cccc(CCC(=O)OC(C)(C)C)c3C)C3CCCC3)cc2)c1.

What is the InChIKey of tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate?

The InChIKey is MZOXKEJDVTZTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-23-13-19-30(37)36(21-23)22-25-14-16-28(17-15-25)32(27-9-6-7-10-27)33(39)35-29-12-8-11-26(24(29)2)18-20-31(38)40-34(3,4)5/h8,11-17,19,21,27,32H,6-7,9-10,18,20,22H2,1-5H3,(H,35,39).

What are the key properties of tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate?

tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate has a molecular weight of 542.72 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[[2-cyclopentyl-2-[4-[(5-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoate is sourced from PubChem (CID 58136511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).