N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide

C25H31N3O3 — CID 7327419

About N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide

N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide (PubChem CID 7327419) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
• PubChem CID: 7327419
• Molecular Formula: C25H31N3O3
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.24
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
• SMILES: CC[C@H](C)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H31N3O3/c1-5-20(3)28(25(30)21-12-10-19(2)11-13-21)18-24(29)27(17-23-9-7-15-31-23)16-22-8-6-14-26(22)4/h6-15,20H,5,16-18H2,1-4H3/t20-/m0/s1
• InChIKey: ZDXCETZFEJPUPH-FQEVSTJZSA-N
• XLogP: 4.40
• TPSA: 58.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide (CID 7327419) is N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide is CC[C@H](C)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)c1ccc(C)cc1.

What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?

The InChIKey is ZDXCETZFEJPUPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-5-20(3)28(25(30)21-12-10-19(2)11-13-21)18-24(29)27(17-23-9-7-15-31-23)16-22-8-6-14-26(22)4/h6-15,20H,5,16-18H2,1-4H3/t20-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide?

N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 421.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 7327419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).