N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide

C27H30N4O6 — CID 93109942

About N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide

N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide (PubChem CID 93109942) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
• PubChem CID: 93109942
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C[C@H]2CCCO2)C(=O)Nc2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C27H30N4O6/c1-20-9-14-25(37-20)18-29(16-21-6-3-2-4-7-21)26(32)19-30(17-24-8-5-15-36-24)27(33)28-22-10-12-23(13-11-22)31(34)35/h2-4,6-7,9-14,24H,5,8,15-19H2,1H3,(H,28,33)/t24-/m1/s1
• InChIKey: XCDHXFZWSIXTTR-XMMPIXPASA-N
• XLogP: 4.74
• TPSA: 118.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide?

The IUPAC name of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide (CID 93109942) is N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide.

What is the SMILES notation for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide?

The canonical SMILES for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C[C@H]2CCCO2)C(=O)Nc2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide?

The InChIKey is XCDHXFZWSIXTTR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30N4O6/c1-20-9-14-25(37-20)18-29(16-21-6-3-2-4-7-21)26(32)19-30(17-24-8-5-15-36-24)27(33)28-22-10-12-23(13-11-22)31(34)35/h2-4,6-7,9-14,24H,5,8,15-19H2,1H3,(H,28,33)/t24-/m1/s1.

What are the key properties of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide?

N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide has a molecular weight of 506.56 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide is sourced from PubChem (CID 93109942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).