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

C24H29N5O4 — CID 46207355

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

1,5-dimethyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 46207355) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1,5-dimethyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1,5-dimethyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide
• PubChem CID: 46207355
• Molecular Formula: C24H29N5O4
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.22
• IUPAC Name: 1,5-dimethyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cc(C)n(C)n3)c2)o1)C(C)C
• InChI: InChI=1S/C24H29N5O4/c1-14(2)21(24(32)25-4)27-23(31)20-10-9-19(33-20)17-8-6-7-16(12-17)13-26-22(30)18-11-15(3)29(5)28-18/h6-12,14,21H,13H2,1-5H3,(H,25,32)(H,26,30)(H,27,31)/t21-/m0/s1
• InChIKey: PNJFGKGDEBKXTK-NRFANRHFSA-N
• XLogP: 2.42
• TPSA: 118.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,5-dimethyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide (CID 46207355) is 1,5-dimethyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1,5-dimethyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cc(C)n(C)n3)c2)o1)C(C)C.

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

The InChIKey is PNJFGKGDEBKXTK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-14(2)21(24(32)25-4)27-23(31)20-10-9-19(33-20)17-8-6-7-16(12-17)13-26-22(30)18-11-15(3)29(5)28-18/h6-12,14,21H,13H2,1-5H3,(H,25,32)(H,26,30)(H,27,31)/t21-/m0/s1.

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

1,5-dimethyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 46207355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).