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

C34H52N2O7SSi — CID 54046945

IUPACtert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C34H52N2O7SSi/c1-33(2,3)42-32(38)24-41-27-13-11-12-26(21-27)30(23-36-19-18-28(22-36)43-45(9,10)34(4,5)6)35(7)31(37)20-25-14-16-29(17-15-25)44(8,39)40/h11-17,21,28,30H,18-20,22-24H2,1-10H3/t28-,30+/m0/s1
InChIKeyLQFRXRQQCIOSQC-MFMCTBQISA-N
MW660.95 g/mol
LogP5.65
Rot. Bonds12

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

tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate (PubChem CID 54046945) has the molecular formula C34H52N2O7SSi and a molecular weight of 660.95 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-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]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
PubChem CID54046945
Molecular FormulaC34H52N2O7SSi
Molecular Weight660.95 g/mol
Exact Mass660.33
IUPAC Nametert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C34H52N2O7SSi/c1-33(2,3)42-32(38)24-41-27-13-11-12-26(21-27)30(23-36-19-18-28(22-36)43-45(9,10)34(4,5)6)35(7)31(37)20-25-14-16-29(17-15-25)44(8,39)40/h11-17,21,28,30H,18-20,22-24H2,1-10H3/t28-,30+/m0/s1
InChIKeyLQFRXRQQCIOSQC-MFMCTBQISA-N
XLogP5.65
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]oxypyrrolidin-1-yl]-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]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate (CID 54046945) is tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-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]oxypyrrolidin-1-yl]-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]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@H](CN1CC[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]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
The InChIKey is LQFRXRQQCIOSQC-MFMCTBQISA-N. The full InChI is InChI=1S/C34H52N2O7SSi/c1-33(2,3)42-32(38)24-41-27-13-11-12-26(21-27)30(23-36-19-18-28(22-36)43-45(9,10)34(4,5)6)35(7)31(37)20-25-14-16-29(17-15-25)44(8,39)40/h11-17,21,28,30H,18-20,22-24H2,1-10H3/t28-,30+/m0/s1.
What are the key properties of tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate has a molecular weight of 660.95 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 54046945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).