N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide

C28H30FN3O7 — CID 98108558

About N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide

N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide (PubChem CID 98108558) has the molecular formula C28H30FN3O7 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 98108558
• Molecular Formula: C28H30FN3O7
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide
• SMILES: COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1OC
• InChI: InChI=1S/C28H30FN3O7/c1-36-22-11-10-18(14-24(22)37-2)26(28(35)30-16-21-8-4-12-38-21)32(20-7-3-6-19(29)15-20)25(33)17-31-27(34)23-9-5-13-39-23/h3,5-7,9-11,13-15,21,26H,4,8,12,16-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,26-/m0/s1
• InChIKey: JQIISYVCTFRNOS-LVXARBLLSA-N
• XLogP: 3.24
• TPSA: 119.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide (CID 98108558) is N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide is COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1OC.

What is the InChIKey of N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide?

The InChIKey is JQIISYVCTFRNOS-LVXARBLLSA-N. The full InChI is InChI=1S/C28H30FN3O7/c1-36-22-11-10-18(14-24(22)37-2)26(28(35)30-16-21-8-4-12-38-21)32(20-7-3-6-19(29)15-20)25(33)17-31-27(34)23-9-5-13-39-23/h3,5-7,9-11,13-15,21,26H,4,8,12,16-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,26-/m0/s1.

What are the key properties of N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide?

N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 98108558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).