(E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide

C27H30N2O5 — CID 1156036

About (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 1156036) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
• PubChem CID: 1156036
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
• SMILES: COc1cccc(N(C(=O)/C=C/c2ccc(C)o2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1
• InChI: InChI=1S/C27H30N2O5/c1-19-13-14-22(34-19)15-16-25(30)29(21-10-6-11-23(18-21)32-2)26(24-12-7-17-33-24)27(31)28-20-8-4-3-5-9-20/h6-7,10-18,20,26H,3-5,8-9H2,1-2H3,(H,28,31)/b16-15+/t26-/m0/s1
• InChIKey: ULTSSWPUTBURMU-OXVFXORMSA-N
• XLogP: 5.43
• TPSA: 84.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide (CID 1156036) is (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide is COc1cccc(N(C(=O)/C=C/c2ccc(C)o2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1.

What is the InChIKey of (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide?

The InChIKey is ULTSSWPUTBURMU-OXVFXORMSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-19-13-14-22(34-19)15-16-25(30)29(21-10-6-11-23(18-21)32-2)26(24-12-7-17-33-24)27(31)28-20-8-4-3-5-9-20/h6-7,10-18,20,26H,3-5,8-9H2,1-2H3,(H,28,31)/b16-15+/t26-/m0/s1.

What are the key properties of (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide?

(E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 462.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 1156036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).