N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide

C30H41N3O5 — CID 22253058

About N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide

N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 22253058) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 22253058
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CC(CC(O)C(Cc1ccccc1)NC(=O)c1cc(O)cc(N2CCCC2=O)c1)C(=O)NCCC(C)(C)C
• InChI: InChI=1S/C30H41N3O5/c1-20(28(37)31-13-12-30(2,3)4)15-26(35)25(16-21-9-6-5-7-10-21)32-29(38)22-17-23(19-24(34)18-22)33-14-8-11-27(33)36/h5-7,9-10,17-20,25-26,34-35H,8,11-16H2,1-4H3,(H,31,37)(H,32,38)
• InChIKey: JFBNTINWKSRMCU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide (CID 22253058) is N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide is CC(CC(O)C(Cc1ccccc1)NC(=O)c1cc(O)cc(N2CCCC2=O)c1)C(=O)NCCC(C)(C)C.

What is the InChIKey of N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is JFBNTINWKSRMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-20(28(37)31-13-12-30(2,3)4)15-26(35)25(16-21-9-6-5-7-10-21)32-29(38)22-17-23(19-24(34)18-22)33-14-8-11-27(33)36/h5-7,9-10,17-20,25-26,34-35H,8,11-16H2,1-4H3,(H,31,37)(H,32,38).

What are the key properties of N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide?

N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 523.67 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 22253058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).