N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide

C26H31N3O5 — CID 25314615

About N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25314615) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25314615
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: Cc1ccc([C@@H](C(=O)NCc2ccco2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)cc1
• InChI: InChI=1S/C26H31N3O5/c1-18(2)12-13-29(23(30)17-28-25(31)22-7-5-15-34-22)24(20-10-8-19(3)9-11-20)26(32)27-16-21-6-4-14-33-21/h4-11,14-15,18,24H,12-13,16-17H2,1-3H3,(H,27,32)(H,28,31)/t24-/m0/s1
• InChIKey: SZVRWKAVXGTLBE-DEOSSOPVSA-N
• XLogP: 3.84
• TPSA: 104.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide (CID 25314615) is N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide is Cc1ccc([C@@H](C(=O)NCc2ccco2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)cc1.

What is the InChIKey of N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is SZVRWKAVXGTLBE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-18(2)12-13-29(23(30)17-28-25(31)22-7-5-15-34-22)24(20-10-8-19(3)9-11-20)26(32)27-16-21-6-4-14-33-21/h4-11,14-15,18,24H,12-13,16-17H2,1-3H3,(H,27,32)(H,28,31)/t24-/m0/s1.

What are the key properties of N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25314615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).