N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide

C28H31N3O5 — CID 25316011

About N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide

N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide (PubChem CID 25316011) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25316011
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
• SMILES: CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1
• InChI: InChI=1S/C28H31N3O5/c1-2-20-12-14-22(15-13-20)31(25(32)19-30-27(33)24-11-7-17-36-24)26(21-8-4-3-5-9-21)28(34)29-18-23-10-6-16-35-23/h3-5,7-9,11-15,17,23,26H,2,6,10,16,18-19H2,1H3,(H,29,34)(H,30,33)/t23-,26-/m0/s1
• InChIKey: ITJLOLFJOUOIDB-OZXSUGGESA-N
• XLogP: 3.64
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide (CID 25316011) is N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide.

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

The canonical SMILES for N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide is CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1.

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

The InChIKey is ITJLOLFJOUOIDB-OZXSUGGESA-N. The full InChI is InChI=1S/C28H31N3O5/c1-2-20-12-14-22(15-13-20)31(25(32)19-30-27(33)24-11-7-17-36-24)26(21-8-4-3-5-9-21)28(34)29-18-23-10-6-16-35-23/h3-5,7-9,11-15,17,23,26H,2,6,10,16,18-19H2,1H3,(H,29,34)(H,30,33)/t23-,26-/m0/s1.

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

N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25316011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).