N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide

C32H44N2O6 — CID 166850468

About N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide

N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide (PubChem CID 166850468) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide.

Molecular Properties

• Compound Name: N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide
• PubChem CID: 166850468
• Molecular Formula: C32H44N2O6
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.32
• IUPAC Name: N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide
• SMILES: CC#CCN(CC)CC(C)(C)NC(=O)CCOc1ccc(Cc2cc([C@@H]3OCC(O)[C@H](O)C3O)ccc2C)cc1
• InChI: InChI=1S/C32H44N2O6/c1-6-8-16-34(7-2)21-32(4,5)33-28(36)15-17-39-26-13-10-23(11-14-26)18-25-19-24(12-9-22(25)3)31-30(38)29(37)27(35)20-40-31/h9-14,19,27,29-31,35,37-38H,7,15-18,20-21H2,1-5H3,(H,33,36)/t27?,29-,30?,31-/m0/s1
• InChIKey: HIFJTPBHNQCKOT-YALKCDPRSA-N
• XLogP: 2.75
• TPSA: 111.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide?

The IUPAC name of N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide (CID 166850468) is N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide.

What is the SMILES notation for N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide?

The canonical SMILES for N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide is CC#CCN(CC)CC(C)(C)NC(=O)CCOc1ccc(Cc2cc([C@@H]3OCC(O)[C@H](O)C3O)ccc2C)cc1.

What is the InChIKey of N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide?

The InChIKey is HIFJTPBHNQCKOT-YALKCDPRSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-6-8-16-34(7-2)21-32(4,5)33-28(36)15-17-39-26-13-10-23(11-14-26)18-25-19-24(12-9-22(25)3)31-30(38)29(37)27(35)20-40-31/h9-14,19,27,29-31,35,37-38H,7,15-18,20-21H2,1-5H3,(H,33,36)/t27?,29-,30?,31-/m0/s1.

What are the key properties of N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide?

N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide has a molecular weight of 552.71 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[but-2-ynyl(ethyl)amino]-2-methylpropan-2-yl]-3-[4-[[2-methyl-5-[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenoxy]propanamide is sourced from PubChem (CID 166850468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).