tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate

C35H53NO7SSi — CID 70298373

IUPACtert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H53NO7SSi/c1-34(2,3)42-33(38)24-41-28-13-11-12-27(23-28)31(21-26-14-17-29(20-26)43-45(9,10)35(4,5)6)36(7)32(37)22-25-15-18-30(19-16-25)44(8,39)40/h11-13,15-16,18-19,23,26,29,31H,14,17,20-22,24H2,1-10H3/t26?,29-,31-/m0/s1
InChIKeyQXHQNSQEAKOKGY-SMKPDSHTSA-N
MW659.96 g/mol
LogP7.13
Rot. Bonds12

About tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate

tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate (PubChem CID 70298373) has the molecular formula C35H53NO7SSi and a molecular weight of 659.96 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
PubChem CID70298373
Molecular FormulaC35H53NO7SSi
Molecular Weight659.96 g/mol
Exact Mass659.33
IUPAC Nametert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H53NO7SSi/c1-34(2,3)42-33(38)24-41-28-13-11-12-27(23-28)31(21-26-14-17-29(20-26)43-45(9,10)35(4,5)6)36(7)32(37)22-25-15-18-30(19-16-25)44(8,39)40/h11-13,15-16,18-19,23,26,29,31H,14,17,20-22,24H2,1-10H3/t26?,29-,31-/m0/s1
InChIKeyQXHQNSQEAKOKGY-SMKPDSHTSA-N
XLogP7.13
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.96
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate (CID 70298373) is tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate 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(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
The InChIKey is QXHQNSQEAKOKGY-SMKPDSHTSA-N. The full InChI is InChI=1S/C35H53NO7SSi/c1-34(2,3)42-33(38)24-41-28-13-11-12-27(23-28)31(21-26-14-17-29(20-26)43-45(9,10)35(4,5)6)36(7)32(37)22-25-15-18-30(19-16-25)44(8,39)40/h11-13,15-16,18-19,23,26,29,31H,14,17,20-22,24H2,1-10H3/t26?,29-,31-/m0/s1.
What are the key properties of tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate has a molecular weight of 659.96 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 70298373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).