tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate

C29H40N2O3 — CID 118558203

About tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate

tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate (PubChem CID 118558203) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate
• PubChem CID: 118558203
• Molecular Formula: C29H40N2O3
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.30
• IUPAC Name: tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate
• SMILES: CC(NC(=O)CCc1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H40N2O3/c1-21-7-6-19-31(21)20-18-24-10-15-26(16-11-24)25-13-8-23(9-14-25)12-17-27(32)30-22(2)28(33)34-29(3,4)5/h8-11,13-16,21-22H,6-7,12,17-20H2,1-5H3,(H,30,32)
• InChIKey: CNCFPFXXQOKBKD-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate?

The IUPAC name of tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate (CID 118558203) is tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate.

What is the SMILES notation for tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate?

The canonical SMILES for tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate is CC(NC(=O)CCc1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate?

The InChIKey is CNCFPFXXQOKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-21-7-6-19-31(21)20-18-24-10-15-26(16-11-24)25-13-8-23(9-14-25)12-17-27(32)30-22(2)28(33)34-29(3,4)5/h8-11,13-16,21-22H,6-7,12,17-20H2,1-5H3,(H,30,32).

What are the key properties of tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate?

tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate has a molecular weight of 464.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate is sourced from PubChem (CID 118558203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).