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

C36H49NO5SSi — CID 57260851

IUPACN-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)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(OCc2ccccc2)c1
InChIInChI=1S/C36H49NO5SSi/c1-36(2,3)44(6,7)42-32-19-16-29(22-32)23-34(30-14-11-15-31(25-30)41-26-28-12-9-8-10-13-28)37(4)35(38)24-27-17-20-33(21-18-27)43(5,39)40/h8-15,17-18,20-21,25,29,32,34H,16,19,22-24,26H2,1-7H3/t29?,32-,34+/m1/s1
InChIKeyHVIDRVDUANNANB-TXIRIPORSA-N
MW635.94 g/mol
LogP7.99
Rot. Bonds12

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

N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 57260851) has the molecular formula C36H49NO5SSi and a molecular weight of 635.94 g/mol. Its IUPAC name is N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID57260851
Molecular FormulaC36H49NO5SSi
Molecular Weight635.94 g/mol
Exact Mass635.31
IUPAC NameN-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)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(OCc2ccccc2)c1
InChIInChI=1S/C36H49NO5SSi/c1-36(2,3)44(6,7)42-32-19-16-29(22-32)23-34(30-14-11-15-31(25-30)41-26-28-12-9-8-10-13-28)37(4)35(38)24-27-17-20-33(21-18-27)43(5,39)40/h8-15,17-18,20-21,25,29,32,34H,16,19,22-24,26H2,1-7H3/t29?,32-,34+/m1/s1
InChIKeyHVIDRVDUANNANB-TXIRIPORSA-N
XLogP7.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.94
LogP ≤ 57.99
H-Bond Donors ≤ 50
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-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (CID 57260851) is N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)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(OCc2ccccc2)c1.
What is the InChIKey of N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is HVIDRVDUANNANB-TXIRIPORSA-N. The full InChI is InChI=1S/C36H49NO5SSi/c1-36(2,3)44(6,7)42-32-19-16-29(22-32)23-34(30-14-11-15-31(25-30)41-26-28-12-9-8-10-13-28)37(4)35(38)24-27-17-20-33(21-18-27)43(5,39)40/h8-15,17-18,20-21,25,29,32,34H,16,19,22-24,26H2,1-7H3/t29?,32-,34+/m1/s1.
What are the key properties of N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
N-[(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-(3-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 635.94 g/mol, XLogP of 7.99, 12 rotatable bonds, 0 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-phenylmethoxyphenyl)ethyl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 57260851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).