N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide

C28H27N3O6 — CID 25316244

About N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25316244) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25316244
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1
• InChI: InChI=1S/C28H27N3O6/c1-35-22-13-11-20(12-14-22)19-31(25(32)18-30-27(33)24-10-6-16-37-24)26(21-7-3-2-4-8-21)28(34)29-17-23-9-5-15-36-23/h2-16,26H,17-19H2,1H3,(H,29,34)(H,30,33)/t26-/m0/s1
• InChIKey: XMUGBXMXJRQRKZ-SANMLTNESA-N
• XLogP: 3.70
• TPSA: 114.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 25316244) is N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide is COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1.

What is the InChIKey of N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is XMUGBXMXJRQRKZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N3O6/c1-35-22-13-11-20(12-14-22)19-31(25(32)18-30-27(33)24-10-6-16-37-24)26(21-7-3-2-4-8-21)28(34)29-17-23-9-5-15-36-23/h2-16,26H,17-19H2,1H3,(H,29,34)(H,30,33)/t26-/m0/s1.

What are the key properties of N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25316244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).