4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide

C25H28N2O5 — CID 160903866

About 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide

4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide (PubChem CID 160903866) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide
• PubChem CID: 160903866
• Molecular Formula: C25H28N2O5
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.20
• IUPAC Name: 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide
• SMILES: CCC(=O)[C@](C)(C(=O)NC)N(C)C(=O)c1ccc(C#Cc2ccc([C@H](O)CO)cc2)cc1
• InChI: InChI=1S/C25H28N2O5/c1-5-22(30)25(2,24(32)26-3)27(4)23(31)20-14-10-18(11-15-20)7-6-17-8-12-19(13-9-17)21(29)16-28/h8-15,21,28-29H,5,16H2,1-4H3,(H,26,32)/t21-,25-/m1/s1
• InChIKey: SPWFHMAKBRFPKI-PXDATVDWSA-N
• XLogP: 1.67
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide?

The IUPAC name of 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide (CID 160903866) is 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide.

What is the SMILES notation for 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide?

The canonical SMILES for 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide is CCC(=O)[C@](C)(C(=O)NC)N(C)C(=O)c1ccc(C#Cc2ccc([C@H](O)CO)cc2)cc1.

What is the InChIKey of 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide?

The InChIKey is SPWFHMAKBRFPKI-PXDATVDWSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-5-22(30)25(2,24(32)26-3)27(4)23(31)20-14-10-18(11-15-20)7-6-17-8-12-19(13-9-17)21(29)16-28/h8-15,21,28-29H,5,16H2,1-4H3,(H,26,32)/t21-,25-/m1/s1.

What are the key properties of 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide?

4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide has a molecular weight of 436.51 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 160903866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).