(E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

C25H32N2O4 — CID 7418257

About (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 7418257) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• PubChem CID: 7418257
• Molecular Formula: C25H32N2O4
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.24
• IUPAC Name: (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• SMILES: CC[C@H](C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H32N2O4/c1-3-20(2)27(24(28)14-13-21-9-5-4-6-10-21)19-25(29)26(17-22-11-7-15-30-22)18-23-12-8-16-31-23/h4-7,9-11,13-15,20,23H,3,8,12,16-19H2,1-2H3/b14-13+/t20-,23-/m0/s1
• InChIKey: KTHDVOKSYJGDPL-JWVZTPSPSA-N
• XLogP: 4.13
• TPSA: 62.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 7418257) is (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is CC[C@H](C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The InChIKey is KTHDVOKSYJGDPL-JWVZTPSPSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-3-20(2)27(24(28)14-13-21-9-5-4-6-10-21)19-25(29)26(17-22-11-7-15-30-22)18-23-12-8-16-31-23/h4-7,9-11,13-15,20,23H,3,8,12,16-19H2,1-2H3/b14-13+/t20-,23-/m0/s1.

What are the key properties of (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

(E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 424.54 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 7418257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).