N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide

C24H32N4O4 — CID 46207181

About N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide

N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide (PubChem CID 46207181) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide
• PubChem CID: 46207181
• Molecular Formula: C24H32N4O4
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.24
• IUPAC Name: N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)C3CCCCN3)c2)o1)C(C)C
• InChI: InChI=1S/C24H32N4O4/c1-15(2)21(24(31)25-3)28-23(30)20-11-10-19(32-20)17-8-6-7-16(13-17)14-27-22(29)18-9-4-5-12-26-18/h6-8,10-11,13,15,18,21,26H,4-5,9,12,14H2,1-3H3,(H,25,31)(H,27,29)(H,28,30)/t18?,21-/m0/s1
• InChIKey: JNDJOSQSJUGEBA-ZYZRXSCRSA-N
• XLogP: 2.21
• TPSA: 112.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide?

The IUPAC name of N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide (CID 46207181) is N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide.

What is the SMILES notation for N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide?

The canonical SMILES for N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)C3CCCCN3)c2)o1)C(C)C.

What is the InChIKey of N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide?

The InChIKey is JNDJOSQSJUGEBA-ZYZRXSCRSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-15(2)21(24(31)25-3)28-23(30)20-11-10-19(32-20)17-8-6-7-16(13-17)14-27-22(29)18-9-4-5-12-26-18/h6-8,10-11,13,15,18,21,26H,4-5,9,12,14H2,1-3H3,(H,25,31)(H,27,29)(H,28,30)/t18?,21-/m0/s1.

What are the key properties of N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide?

N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 46207181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).