[1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate

C34H45FN4O6S — CID 91160798

IUPAC[1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate
SMILESCCCN(c1cc(COCC(C)(Cc2ccccc2)OC(=O)NC(C)(C)C)cc(C(=O)NC(C)c2ccc(F)cc2)n1)S(C)(=O)=O
InChIInChI=1S/C34H45FN4O6S/c1-8-18-39(46(7,42)43)30-20-26(19-29(37-30)31(40)36-24(2)27-14-16-28(35)17-15-27)22-44-23-34(6,21-25-12-10-9-11-13-25)45-32(41)38-33(3,4)5/h9-17,19-20,24H,8,18,21-23H2,1-7H3,(H,36,40)(H,38,41)
InChIKeyZYQLWDCEMYLRIL-UHFFFAOYSA-N
MW656.82 g/mol
LogP5.93
Rot. Bonds14

About [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate

[1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate (PubChem CID 91160798) has the molecular formula C34H45FN4O6S and a molecular weight of 656.82 g/mol. Its IUPAC name is [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate
PubChem CID91160798
Molecular FormulaC34H45FN4O6S
Molecular Weight656.82 g/mol
Exact Mass656.30
IUPAC Name[1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate
SMILESCCCN(c1cc(COCC(C)(Cc2ccccc2)OC(=O)NC(C)(C)C)cc(C(=O)NC(C)c2ccc(F)cc2)n1)S(C)(=O)=O
InChIInChI=1S/C34H45FN4O6S/c1-8-18-39(46(7,42)43)30-20-26(19-29(37-30)31(40)36-24(2)27-14-16-28(35)17-15-27)22-44-23-34(6,21-25-12-10-9-11-13-25)45-32(41)38-33(3,4)5/h9-17,19-20,24H,8,18,21-23H2,1-7H3,(H,36,40)(H,38,41)
InChIKeyZYQLWDCEMYLRIL-UHFFFAOYSA-N
XLogP5.93
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11203538
3-[(2-amino-2-benzylpentoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 58856341
3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11490373
3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide
CID 87632213
3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]methyl 2-amino-2-benzyl-3-hydroxypropanoate
CID 46881696
N-[1-(4-fluorophenyl)ethyl]-4-methoxyquinoline-2-carboxamide
CID 71824014
6-[(4-fluorophenyl)methylamino]-2-methyl-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109369233
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 92671895
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
6-(dipropylamino)-2-methyl-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109369267
3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11398387

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate (CID 91160798) is [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate is CCCN(c1cc(COCC(C)(Cc2ccccc2)OC(=O)NC(C)(C)C)cc(C(=O)NC(C)c2ccc(F)cc2)n1)S(C)(=O)=O.
What is the InChIKey of [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate?
The InChIKey is ZYQLWDCEMYLRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O6S/c1-8-18-39(46(7,42)43)30-20-26(19-29(37-30)31(40)36-24(2)27-14-16-28(35)17-15-27)22-44-23-34(6,21-25-12-10-9-11-13-25)45-32(41)38-33(3,4)5/h9-17,19-20,24H,8,18,21-23H2,1-7H3,(H,36,40)(H,38,41).
What are the key properties of [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate?
[1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate has a molecular weight of 656.82 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 91160798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).