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

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

1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-2-ethylpyrrole-3-carboxylic acid (PubChem CID 66862875) has the molecular formula C34H49NO5Si and a molecular weight of 579.85 g/mol. Its IUPAC name is 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-2-ethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name	1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-2-ethylpyrrole-3-carboxylic acid
PubChem CID	66862875
Molecular Formula	C34H49NO5Si
Molecular Weight	579.85 g/mol
Exact Mass	579.34
IUPAC Name	1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-2-ethylpyrrole-3-carboxylic acid
SMILES	CCc1c(C(=O)O)ccn1C[C@H](CCCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1cc(OC)c(C)c(OC)c1
InChI	InChI=1S/C34H49NO5Si/c1-10-29-28(33(36)37)19-20-35(29)23-26(18-14-17-25-15-12-11-13-16-25)32(40-41(8,9)34(3,4)5)27-21-30(38-6)24(2)31(22-27)39-7/h11-13,15-16,19-22,26,32H,10,14,17-18,23H2,1-9H3,(H,36,37)/t26-,32-/m0/s1
InChIKey	BTFHYBXOXPFEIH-IEWVHIKDSA-N
XLogP	8.48
TPSA	69.92 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.85
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-2-ethylpyrrole-3-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-2-ethylpyrrole-3-carboxylic acid (CID 66862875) is 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-2-ethylpyrrole-3-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]-2-ethylpyrrole-3-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-2-ethylpyrrole-3-carboxylic acid is CCc1c(C(=O)O)ccn1C[C@H](CCCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1cc(OC)c(C)c(OC)c1.

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

The InChIKey is BTFHYBXOXPFEIH-IEWVHIKDSA-N. The full InChI is InChI=1S/C34H49NO5Si/c1-10-29-28(33(36)37)19-20-35(29)23-26(18-14-17-25-15-12-11-13-16-25)32(40-41(8,9)34(3,4)5)27-21-30(38-6)24(2)31(22-27)39-7/h11-13,15-16,19-22,26,32H,10,14,17-18,23H2,1-9H3,(H,36,37)/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]-2-ethylpyrrole-3-carboxylic acid?

1-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-2-ethylpyrrole-3-carboxylic acid has a molecular weight of 579.85 g/mol, XLogP of 8.48, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-ethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 66862875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).