ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate

C27H34N4O6 — CID 5037094

About ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate

ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate (PubChem CID 5037094) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate
• PubChem CID: 5037094
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N(CCCOC)CC(=O)N(Cc2ccco2)Cc2cccn2C)cc1
• InChI: InChI=1S/C27H34N4O6/c1-4-36-26(33)21-10-12-22(13-11-21)28-27(34)30(15-7-16-35-3)20-25(32)31(19-24-9-6-17-37-24)18-23-8-5-14-29(23)2/h5-6,8-14,17H,4,7,15-16,18-20H2,1-3H3,(H,28,34)
• InChIKey: NPVWKFHYSRHTEZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate (CID 5037094) is ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CCCOC)CC(=O)N(Cc2ccco2)Cc2cccn2C)cc1.

What is the InChIKey of ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate?

The InChIKey is NPVWKFHYSRHTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-4-36-26(33)21-10-12-22(13-11-21)28-27(34)30(15-7-16-35-3)20-25(32)31(19-24-9-6-17-37-24)18-23-8-5-14-29(23)2/h5-6,8-14,17H,4,7,15-16,18-20H2,1-3H3,(H,28,34).

What are the key properties of ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate?

ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate has a molecular weight of 510.59 g/mol, XLogP of 3.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 5037094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).