2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C25H37N3O5 — CID 93114760

About 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 93114760) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 93114760
• Molecular Formula: C25H37N3O5
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.27
• IUPAC Name: 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: CCNC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)[C@@H](C)CC
• InChI: InChI=1S/C25H37N3O5/c1-7-18(3)28(25(30)26-8-2)17-24(29)27(16-21-11-9-19(4)33-21)14-13-20-10-12-22(31-5)23(15-20)32-6/h9-12,15,18H,7-8,13-14,16-17H2,1-6H3,(H,26,30)/t18-/m0/s1
• InChIKey: UFIHHXBEMMQWHW-SFHVURJKSA-N
• XLogP: 4.01
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 93114760) is 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is CCNC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)[C@@H](C)CC.

What is the InChIKey of 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is UFIHHXBEMMQWHW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-7-18(3)28(25(30)26-8-2)17-24(29)27(16-21-11-9-19(4)33-21)14-13-20-10-12-22(31-5)23(15-20)32-6/h9-12,15,18H,7-8,13-14,16-17H2,1-6H3,(H,26,30)/t18-/m0/s1.

What are the key properties of 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 459.59 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 93114760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).