2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C24H29N5O5 — CID 5145339

About 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 5145339) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 5145339
• Molecular Formula: C24H29N5O5
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.22
• IUPAC Name: 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H29N5O5/c1-4-18(2)28(24(31)25-19-9-11-20(12-10-19)29(32)33)17-23(30)27(16-22-8-6-14-34-22)15-21-7-5-13-26(21)3/h5-14,18H,4,15-17H2,1-3H3,(H,25,31)
• InChIKey: OHIQZQXQQGKYOW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 113.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	4.39
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 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 5145339) is 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is OHIQZQXQQGKYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-4-18(2)28(24(31)25-19-9-11-20(12-10-19)29(32)33)17-23(30)27(16-22-8-6-14-34-22)15-21-7-5-13-26(21)3/h5-14,18H,4,15-17H2,1-3H3,(H,25,31).

What are the key properties of 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 467.53 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 5145339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).