N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide

C29H43NO5SSi — CID 57168461

IUPACN-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(O)c1
InChIInChI=1S/C29H43NO5SSi/c1-29(2,3)37(6,7)35-25-14-11-22(17-25)18-27(23-9-8-10-24(31)20-23)30(4)28(32)19-21-12-15-26(16-13-21)36(5,33)34/h8-10,12-13,15-16,20,22,25,27,31H,11,14,17-19H2,1-7H3/t22?,25-,27+/m1/s1
InChIKeyIMUBIOKKZUODHD-FWTNCLOUSA-N
MW545.82 g/mol
LogP6.12
Rot. Bonds9

About N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide

N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 57168461) has the molecular formula C29H43NO5SSi and a molecular weight of 545.82 g/mol. Its IUPAC name is N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID57168461
Molecular FormulaC29H43NO5SSi
Molecular Weight545.82 g/mol
Exact Mass545.26
IUPAC NameN-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(O)c1
InChIInChI=1S/C29H43NO5SSi/c1-29(2,3)37(6,7)35-25-14-11-22(17-25)18-27(23-9-8-10-24(31)20-23)30(4)28(32)19-21-12-15-26(16-13-21)36(5,33)34/h8-10,12-13,15-16,20,22,25,27,31H,11,14,17-19H2,1-7H3/t22?,25-,27+/m1/s1
InChIKeyIMUBIOKKZUODHD-FWTNCLOUSA-N
XLogP6.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.82
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (CID 57168461) is N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(O)c1.
What is the InChIKey of N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is IMUBIOKKZUODHD-FWTNCLOUSA-N. The full InChI is InChI=1S/C29H43NO5SSi/c1-29(2,3)37(6,7)35-25-14-11-22(17-25)18-27(23-9-8-10-24(31)20-23)30(4)28(32)19-21-12-15-26(16-13-21)36(5,33)34/h8-10,12-13,15-16,20,22,25,27,31H,11,14,17-19H2,1-7H3/t22?,25-,27+/m1/s1.
What are the key properties of N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 545.82 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 57168461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).