1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid

About 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid

1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid (PubChem CID 66862310) has the molecular formula C34H50N2O5Si and a molecular weight of 594.87 g/mol. Its IUPAC name is 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name	1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid
PubChem CID	66862310
Molecular Formula	C34H50N2O5Si
Molecular Weight	594.87 g/mol
Exact Mass	594.35
IUPAC Name	1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid
SMILES	CCc1c(C)nn(C[C@H](CCCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2)c1C(=O)O
InChI	InChI=1S/C34H50N2O5Si/c1-11-28-24(3)35-36(31(28)33(37)38)22-26(19-15-18-25-16-13-12-14-17-25)32(41-42(9,10)34(4,5)6)27-20-29(39-7)23(2)30(21-27)40-8/h12-14,16-17,20-21,26,32H,11,15,18-19,22H2,1-10H3,(H,37,38)/t26-,32-/m0/s1
InChIKey	BPCDZAUWHULMGI-IEWVHIKDSA-N
XLogP	8.18
TPSA	82.81 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid (CID 66862310) is 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid is CCc1c(C)nn(C[C@H](CCCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2)c1C(=O)O.

What is the InChIKey of 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid?

The InChIKey is BPCDZAUWHULMGI-IEWVHIKDSA-N. The full InChI is InChI=1S/C34H50N2O5Si/c1-11-28-24(3)35-36(31(28)33(37)38)22-26(19-15-18-25-16-13-12-14-17-25)32(41-42(9,10)34(4,5)6)27-20-29(39-7)23(2)30(21-27)40-8/h12-14,16-17,20-21,26,32H,11,15,18-19,22H2,1-10H3,(H,37,38)/t26-,32-/m0/s1.

What are the key properties of 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid?

1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid has a molecular weight of 594.87 g/mol, XLogP of 8.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-4-ethyl-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 66862310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).