(2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

C30H39FN4O6 — CID 89448033

About (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

(2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (PubChem CID 89448033) has the molecular formula C30H39FN4O6 and a molecular weight of 570.66 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
• PubChem CID: 89448033
• Molecular Formula: C30H39FN4O6
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.29
• IUPAC Name: (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
• SMILES: CNC(=O)[C@@](C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(-c2ccc(CN3CC(OCCF)C3)cc2)cc1
• InChI: InChI=1S/C30H39FN4O6/c1-30(28(37)32-2,29(38)33-41-26-6-4-5-16-40-26)34(3)27(36)24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-35-19-25(20-35)39-17-15-31/h7-14,25-26H,4-6,15-20H2,1-3H3,(H,32,37)(H,33,38)/t26?,30-/m0/s1
• InChIKey: KERICQULNSADEF-WSXWNZDHSA-N
• XLogP: 2.67
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The IUPAC name of (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (CID 89448033) is (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.

What is the SMILES notation for (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The canonical SMILES for (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is CNC(=O)[C@@](C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(-c2ccc(CN3CC(OCCF)C3)cc2)cc1.

What is the InChIKey of (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The InChIKey is KERICQULNSADEF-WSXWNZDHSA-N. The full InChI is InChI=1S/C30H39FN4O6/c1-30(28(37)32-2,29(38)33-41-26-6-4-5-16-40-26)34(3)27(36)24-13-11-23(12-14-24)22-9-7-21(8-10-22)18-35-19-25(20-35)39-17-15-31/h7-14,25-26H,4-6,15-20H2,1-3H3,(H,32,37)(H,33,38)/t26?,30-/m0/s1.

What are the key properties of (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

(2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide has a molecular weight of 570.66 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is sourced from PubChem (CID 89448033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).