N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide

C30H35N3O7 — CID 3215441

About N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 3215441) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 3215441
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: COc1ccc(C(C(=O)NCC2CCCO2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC
• InChI: InChI=1S/C30H35N3O7/c1-37-24-13-12-22(18-26(24)38-2)28(30(36)31-19-23-10-6-16-39-23)33(15-14-21-8-4-3-5-9-21)27(34)20-32-29(35)25-11-7-17-40-25/h3-5,7-9,11-13,17-18,23,28H,6,10,14-16,19-20H2,1-2H3,(H,31,36)(H,32,35)
• InChIKey: MUTYFKUKVKGIQD-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 119.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide (CID 3215441) is N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide is COc1ccc(C(C(=O)NCC2CCCO2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC.

What is the InChIKey of N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is MUTYFKUKVKGIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-37-24-13-12-22(18-26(24)38-2)28(30(36)31-19-23-10-6-16-39-23)33(15-14-21-8-4-3-5-9-21)27(34)20-32-29(35)25-11-7-17-40-25/h3-5,7-9,11-13,17-18,23,28H,6,10,14-16,19-20H2,1-2H3,(H,31,36)(H,32,35).

What are the key properties of N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 3.13, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 3215441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).