N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide

C33H40N2O7 — CID 54410484

About N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide

N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide (PubChem CID 54410484) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide.

Molecular Properties

• Compound Name: N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide
• PubChem CID: 54410484
• Molecular Formula: C33H40N2O7
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.28
• IUPAC Name: N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide
• SMILES: COc1cc(C(=CC=CC(=O)N[C@H](C)CCCc2cccnc2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
• InChI: InChI=1S/C33H40N2O7/c1-22(11-8-12-23-13-10-16-34-21-23)35-31(36)15-9-14-26(24-17-27(37-2)32(41-6)28(18-24)38-3)25-19-29(39-4)33(42-7)30(20-25)40-5/h9-10,13-22H,8,11-12H2,1-7H3,(H,35,36)/t22-/m1/s1
• InChIKey: VTTXNGAMGCJYQA-JOCHJYFZSA-N
• XLogP: 5.65
• TPSA: 97.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide?

The IUPAC name of N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide (CID 54410484) is N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide.

What is the SMILES notation for N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide?

The canonical SMILES for N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide is COc1cc(C(=CC=CC(=O)N[C@H](C)CCCc2cccnc2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.

What is the InChIKey of N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide?

The InChIKey is VTTXNGAMGCJYQA-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-22(11-8-12-23-13-10-16-34-21-23)35-31(36)15-9-14-26(24-17-27(37-2)32(41-6)28(18-24)38-3)25-19-29(39-4)33(42-7)30(20-25)40-5/h9-10,13-22H,8,11-12H2,1-7H3,(H,35,36)/t22-/m1/s1.

What are the key properties of N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide?

N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide has a molecular weight of 576.69 g/mol, XLogP of 5.65, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-5-pyridin-3-ylpentan-2-yl]-5,5-bis(3,4,5-trimethoxyphenyl)penta-2,4-dienamide is sourced from PubChem (CID 54410484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).