1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate

C36H44N2O6 — CID 177338315

About 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate

1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate (PubChem CID 177338315) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 177338315
• Molecular Formula: C36H44N2O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.32
• IUPAC Name: 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate
• SMILES: CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)=C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C36H44N2O6/c1-11-29(39)44-32-28(42-10)20-21-37-31(32)33(40)38-22(2)34(41)43-23(3)30(24-12-16-26(17-13-24)35(4,5)6)25-14-18-27(19-15-25)36(7,8)9/h12-22H,11H2,1-10H3,(H,38,40)/t22-/m0/s1
• InChIKey: PGLVEHGJVLXZER-QFIPXVFZSA-N
• XLogP: 7.14
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate (CID 177338315) is 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate is CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)=C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is PGLVEHGJVLXZER-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-11-29(39)44-32-28(42-10)20-21-37-31(32)33(40)38-22(2)34(41)43-23(3)30(24-12-16-26(17-13-24)35(4,5)6)25-14-18-27(19-15-25)36(7,8)9/h12-22H,11H2,1-10H3,(H,38,40)/t22-/m0/s1.

What are the key properties of 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?

1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 600.76 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 177338315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).