N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide

C29H42N2O6 — CID 93114758

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 93114758) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• PubChem CID: 93114758
• Molecular Formula: C29H42N2O6
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.30
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(C[C@H]2CCCO2)C(=O)CC(C)(C)C)cc1OC
• InChI: InChI=1S/C29H42N2O6/c1-21-9-11-24(37-21)19-30(14-13-22-10-12-25(34-5)26(16-22)35-6)28(33)20-31(18-23-8-7-15-36-23)27(32)17-29(2,3)4/h9-12,16,23H,7-8,13-15,17-20H2,1-6H3/t23-/m1/s1
• InChIKey: TVVCTEWSUKTOIP-HSZRJFAPSA-N
• XLogP: 4.62
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 93114758) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(C[C@H]2CCCO2)C(=O)CC(C)(C)C)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

The InChIKey is TVVCTEWSUKTOIP-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-21-9-11-24(37-21)19-30(14-13-22-10-12-25(34-5)26(16-22)35-6)28(33)20-31(18-23-8-7-15-36-23)27(32)17-29(2,3)4/h9-12,16,23H,7-8,13-15,17-20H2,1-6H3/t23-/m1/s1.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 514.66 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 93114758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).