N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide

C29H40N4O4S — CID 142896278

About N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide

N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide (PubChem CID 142896278) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide
• PubChem CID: 142896278
• Molecular Formula: C29H40N4O4S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide
• SMILES: C=S(C)(=O)N(C)c1cc(NCC2CC2C)cc(C(=O)NC(Cc2ccccc2)C(O)C2CC(=O)CCN2)c1
• InChI: InChI=1S/C29H40N4O4S/c1-19-12-22(19)18-31-23-14-21(15-24(16-23)33(2)38(3,4)37)29(36)32-27(13-20-8-6-5-7-9-20)28(35)26-17-25(34)10-11-30-26/h5-9,14-16,19,22,26-28,30-31,35H,3,10-13,17-18H2,1-2,4H3,(H,32,36)
• InChIKey: JTABNWBLGOZTCY-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide?

The IUPAC name of N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide (CID 142896278) is N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide.

What is the SMILES notation for N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide?

The canonical SMILES for N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide is C=S(C)(=O)N(C)c1cc(NCC2CC2C)cc(C(=O)NC(Cc2ccccc2)C(O)C2CC(=O)CCN2)c1.

What is the InChIKey of N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide?

The InChIKey is JTABNWBLGOZTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-19-12-22(19)18-31-23-14-21(15-24(16-23)33(2)38(3,4)37)29(36)32-27(13-20-8-6-5-7-9-20)28(35)26-17-25(34)10-11-30-26/h5-9,14-16,19,22,26-28,30-31,35H,3,10-13,17-18H2,1-2,4H3,(H,32,36).

What are the key properties of N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide?

N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide has a molecular weight of 540.73 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide is sourced from PubChem (CID 142896278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).