tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate

C41H47F4N3O6 — CID 158111641

IUPACtert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccc(CCc2ccccc2)cn1.CC(C)(C)OC(=O)N[C@H](C=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H30F2N2O3.C14H17F2NO3/c1-27(2,3)34-26(33)31-24(15-20-13-21(28)16-22(29)14-20)25(32)23-12-11-19(17-30-23)10-9-18-7-5-4-6-8-18;1-14(2,3)20-13(19)17-12(8-18)6-9-4-10(15)7-11(16)5-9/h4-8,11-14,16-17,24-25,32H,9-10,15H2,1-3H3,(H,31,33);4-5,7-8,12H,6H2,1-3H3,(H,17,19)/t24-,25?;12-/m00/s1
InChIKeyFQMWPWKQYKWUOV-QLWUHCRPSA-N
MW753.83 g/mol
LogP7.91
Rot. Bonds12

About tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 158111641) has the molecular formula C41H47F4N3O6 and a molecular weight of 753.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate
PubChem CID158111641
Molecular FormulaC41H47F4N3O6
Molecular Weight753.83 g/mol
Exact Mass753.34
IUPAC Nametert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccc(CCc2ccccc2)cn1.CC(C)(C)OC(=O)N[C@H](C=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H30F2N2O3.C14H17F2NO3/c1-27(2,3)34-26(33)31-24(15-20-13-21(28)16-22(29)14-20)25(32)23-12-11-19(17-30-23)10-9-18-7-5-4-6-8-18;1-14(2,3)20-13(19)17-12(8-18)6-9-4-10(15)7-11(16)5-9/h4-8,11-14,16-17,24-25,32H,9-10,15H2,1-3H3,(H,31,33);4-5,7-8,12H,6H2,1-3H3,(H,17,19)/t24-,25?;12-/m00/s1
InChIKeyFQMWPWKQYKWUOV-QLWUHCRPSA-N
XLogP7.91
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.83
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
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tert-butyl N-[1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]carbamate
CID 155173285
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate;(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160652173
tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
CID 91581048
tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate
CID 58972245
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
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tert-butyl N-[(2S)-1-hydroxy-3-phenyl-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate (CID 158111641) is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccc(CCc2ccccc2)cn1.CC(C)(C)OC(=O)N[C@H](C=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is FQMWPWKQYKWUOV-QLWUHCRPSA-N. The full InChI is InChI=1S/C27H30F2N2O3.C14H17F2NO3/c1-27(2,3)34-26(33)31-24(15-20-13-21(28)16-22(29)14-20)25(32)23-12-11-19(17-30-23)10-9-18-7-5-4-6-8-18;1-14(2,3)20-13(19)17-12(8-18)6-9-4-10(15)7-11(16)5-9/h4-8,11-14,16-17,24-25,32H,9-10,15H2,1-3H3,(H,31,33);4-5,7-8,12H,6H2,1-3H3,(H,17,19)/t24-,25?;12-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 753.83 g/mol, XLogP of 7.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 158111641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).