tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate

C26H35N3O4S — CID 58783521

IUPACtert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC1CCCCC1)C(=O)Nc1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)33-25(31)29-22(18-34-17-19-10-6-4-7-11-19)24(30)28-20-14-15-23(27-16-20)32-21-12-8-5-9-13-21/h5,8-9,12-16,19,22H,4,6-7,10-11,17-18H2,1-3H3,(H,28,30)(H,29,31)/t22-/m0/s1
InChIKeyUHILXCNRPJVBKW-QFIPXVFZSA-N
MW485.65 g/mol
LogP6.02
Rot. Bonds9

About tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate

tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate (PubChem CID 58783521) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate
PubChem CID58783521
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Nametert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC1CCCCC1)C(=O)Nc1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)33-25(31)29-22(18-34-17-19-10-6-4-7-11-19)24(30)28-20-14-15-23(27-16-20)32-21-12-8-5-9-13-21/h5,8-9,12-16,19,22H,4,6-7,10-11,17-18H2,1-3H3,(H,28,30)(H,29,31)/t22-/m0/s1
InChIKeyUHILXCNRPJVBKW-QFIPXVFZSA-N
XLogP6.02
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate
CID 58783511
tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 18173426
tert-butyl N-[(2R)-1-[[6-(4-cyano-3-ethylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 71004465
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 58783471
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl N-[1-oxo-1-[(6-phenylmethoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 55960876
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 58783503
tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 5272538
tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 138654501
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
CID 69017055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate (CID 58783521) is tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CSCC1CCCCC1)C(=O)Nc1ccc(Oc2ccccc2)nc1.
What is the InChIKey of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate?
The InChIKey is UHILXCNRPJVBKW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-26(2,3)33-25(31)29-22(18-34-17-19-10-6-4-7-11-19)24(30)28-20-14-15-23(27-16-20)32-21-12-8-5-9-13-21/h5,8-9,12-16,19,22H,4,6-7,10-11,17-18H2,1-3H3,(H,28,30)(H,29,31)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate has a molecular weight of 485.65 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 58783521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).