(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide

C28H30FN3O5 — CID 92994500

About (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 92994500) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 92994500
• Molecular Formula: C28H30FN3O5
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide
• SMILES: O=C(NCc1ccccn1)[C@H](CN(Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1cccc(F)c1
• InChI: InChI=1S/C28H30FN3O5/c29-21-5-3-7-23(14-21)37-27(28(33)31-15-22-6-1-2-11-30-22)18-32(17-24-8-4-12-34-24)16-20-9-10-25-26(13-20)36-19-35-25/h1-3,5-7,9-11,13-14,24,27H,4,8,12,15-19H2,(H,31,33)/t24-,27-/m0/s1
• InChIKey: DHVRYHUBXPNMEK-IGKIAQTJSA-N
• XLogP: 3.69
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide (CID 92994500) is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide is O=C(NCc1ccccn1)[C@H](CN(Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1cccc(F)c1.

What is the InChIKey of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is DHVRYHUBXPNMEK-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H30FN3O5/c29-21-5-3-7-23(14-21)37-27(28(33)31-15-22-6-1-2-11-30-22)18-32(17-24-8-4-12-34-24)16-20-9-10-25-26(13-20)36-19-35-25/h1-3,5-7,9-11,13-14,24,27H,4,8,12,15-19H2,(H,31,33)/t24-,27-/m0/s1.

What are the key properties of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide?

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 507.56 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 92994500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).