3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid

C35H50F2N2O7Si — CID 67316140

IUPAC3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid
SMILESCCCO[C@@H]1C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)O)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H50F2N2O7Si/c1-10-14-44-27-20-29(39(21-27)33(43)45-34(2,3)4)30(46-47(8,9)35(5,6)7)28(17-22-15-25(36)19-26(37)16-22)38-31(40)23-12-11-13-24(18-23)32(41)42/h11-13,15-16,18-19,27-30H,10,14,17,20-21H2,1-9H3,(H,38,40)(H,41,42)/t27-,28+,29-,30+/m1/s1
InChIKeyAFTMAWRBQYYOPO-ATIZSFMBSA-N
MW676.87 g/mol
LogP7.20
Rot. Bonds12

About 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid

3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid (PubChem CID 67316140) has the molecular formula C35H50F2N2O7Si and a molecular weight of 676.87 g/mol. Its IUPAC name is 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid
PubChem CID67316140
Molecular FormulaC35H50F2N2O7Si
Molecular Weight676.87 g/mol
Exact Mass676.34
IUPAC Name3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid
SMILESCCCO[C@@H]1C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)O)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H50F2N2O7Si/c1-10-14-44-27-20-29(39(21-27)33(43)45-34(2,3)4)30(46-47(8,9)35(5,6)7)28(17-22-15-25(36)19-26(37)16-22)38-31(40)23-12-11-13-24(18-23)32(41)42/h11-13,15-16,18-19,27-30H,10,14,17,20-21H2,1-9H3,(H,38,40)(H,41,42)/t27-,28+,29-,30+/m1/s1
InChIKeyAFTMAWRBQYYOPO-ATIZSFMBSA-N
XLogP7.20
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.87
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid (CID 67316140) is 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid is CCCO[C@@H]1C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)O)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid?
The InChIKey is AFTMAWRBQYYOPO-ATIZSFMBSA-N. The full InChI is InChI=1S/C35H50F2N2O7Si/c1-10-14-44-27-20-29(39(21-27)33(43)45-34(2,3)4)30(46-47(8,9)35(5,6)7)28(17-22-15-25(36)19-26(37)16-22)38-31(40)23-12-11-13-24(18-23)32(41)42/h11-13,15-16,18-19,27-30H,10,14,17,20-21H2,1-9H3,(H,38,40)(H,41,42)/t27-,28+,29-,30+/m1/s1.
What are the key properties of 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid?
3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid has a molecular weight of 676.87 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-1-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propoxypyrrolidin-2-yl]propan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 67316140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).