[4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid

C42H50FN3O7Si — CID 68837162

IUPAC[4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid
SMILESCOc1ccc(C(Nc2ccc(CNC(=O)O)cc2)C(CCC(O[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)C(=O)N2C(=O)OCC2c2ccccc2)cc1
InChIInChI=1S/C42H50FN3O7Si/c1-42(2,3)54(5,6)53-37(30-14-18-32(43)19-15-30)25-24-35(39(47)46-36(27-52-41(46)50)29-10-8-7-9-11-29)38(31-16-22-34(51-4)23-17-31)45-33-20-12-28(13-21-33)26-44-40(48)49/h7-23,35-38,44-45H,24-27H2,1-6H3,(H,48,49)
InChIKeySVQQBLCTLCSHSB-UHFFFAOYSA-N
MW755.96 g/mol
LogP9.63
Rot. Bonds15

About [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid

[4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid (PubChem CID 68837162) has the molecular formula C42H50FN3O7Si and a molecular weight of 755.96 g/mol. Its IUPAC name is [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid
PubChem CID68837162
Molecular FormulaC42H50FN3O7Si
Molecular Weight755.96 g/mol
Exact Mass755.34
IUPAC Name[4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid
SMILESCOc1ccc(C(Nc2ccc(CNC(=O)O)cc2)C(CCC(O[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)C(=O)N2C(=O)OCC2c2ccccc2)cc1
InChIInChI=1S/C42H50FN3O7Si/c1-42(2,3)54(5,6)53-37(30-14-18-32(43)19-15-30)25-24-35(39(47)46-36(27-52-41(46)50)29-10-8-7-9-11-29)38(31-16-22-34(51-4)23-17-31)45-33-20-12-28(13-21-33)26-44-40(48)49/h7-23,35-38,44-45H,24-27H2,1-6H3,(H,48,49)
InChIKeySVQQBLCTLCSHSB-UHFFFAOYSA-N
XLogP9.63
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.96
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-[(2S,5S)-2-[(R)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 124633394
(4S)-3-[(2S,5R)-2-[(R)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 124931411
(4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 88993087
(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 139094573
4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile
CID 18374577
3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 21035795
4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile
CID 142671011
(4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71052206
methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate
CID 68992910
(4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 69117821
benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
CID 71160622
(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[4-fluoro-N-[2-(4-trimethylsilyloxyphenyl)ethyl]anilino]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71511800

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid?
The IUPAC name of [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid (CID 68837162) is [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid is COc1ccc(C(Nc2ccc(CNC(=O)O)cc2)C(CCC(O[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)C(=O)N2C(=O)OCC2c2ccccc2)cc1.
What is the InChIKey of [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid?
The InChIKey is SVQQBLCTLCSHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN3O7Si/c1-42(2,3)54(5,6)53-37(30-14-18-32(43)19-15-30)25-24-35(39(47)46-36(27-52-41(46)50)29-10-8-7-9-11-29)38(31-16-22-34(51-4)23-17-31)45-33-20-12-28(13-21-33)26-44-40(48)49/h7-23,35-38,44-45H,24-27H2,1-6H3,(H,48,49).
What are the key properties of [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid?
[4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid has a molecular weight of 755.96 g/mol, XLogP of 9.63, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid is sourced from PubChem (CID 68837162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).