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

C34H46N4O5 — CID 22253046

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

N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 22253046) has the molecular formula C34H46N4O5 and a molecular weight of 590.77 g/mol. Its IUPAC name is N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 22253046
• Molecular Formula: C34H46N4O5
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.35
• IUPAC Name: N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CC(CC(O)C(Cc1ccccc1)NC(=O)c1cc(N2CCCC2=O)cc(N2CCCC2=O)c1)C(=O)NCCC(C)(C)C
• InChI: InChI=1S/C34H46N4O5/c1-23(32(42)35-15-14-34(2,3)4)18-29(39)28(19-24-10-6-5-7-11-24)36-33(43)25-20-26(37-16-8-12-30(37)40)22-27(21-25)38-17-9-13-31(38)41/h5-7,10-11,20-23,28-29,39H,8-9,12-19H2,1-4H3,(H,35,42)(H,36,43)
• InChIKey: RBSOGZSTWUEQEG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
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]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide (CID 22253046) is N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(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]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

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

The InChIKey is RBSOGZSTWUEQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O5/c1-23(32(42)35-15-14-34(2,3)4)18-29(39)28(19-24-10-6-5-7-11-24)36-33(43)25-20-26(37-16-8-12-30(37)40)22-27(21-25)38-17-9-13-31(38)41/h5-7,10-11,20-23,28-29,39H,8-9,12-19H2,1-4H3,(H,35,42)(H,36,43).

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

N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 590.77 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 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]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 22253046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).