ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate

C24H32N4O4 — CID 3373529

About ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate

ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate (PubChem CID 3373529) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
• PubChem CID: 3373529
• Molecular Formula: C24H32N4O4
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.24
• IUPAC Name: ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C(C)C)cc1
• InChI: InChI=1S/C24H32N4O4/c1-5-32-23(30)18-8-10-19(11-9-18)25-24(31)27(17(2)3)16-22(29)28(20-12-13-20)15-21-7-6-14-26(21)4/h6-11,14,17,20H,5,12-13,15-16H2,1-4H3,(H,25,31)
• InChIKey: OUADVACGCHZBII-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate (CID 3373529) is ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C(C)C)cc1.

What is the InChIKey of ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?

The InChIKey is OUADVACGCHZBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-5-32-23(30)18-8-10-19(11-9-18)25-24(31)27(17(2)3)16-22(29)28(20-12-13-20)15-21-7-6-14-26(21)4/h6-11,14,17,20H,5,12-13,15-16H2,1-4H3,(H,25,31).

What are the key properties of ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?

ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate has a molecular weight of 440.54 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate is sourced from PubChem (CID 3373529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).