tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C34H52N2O6 — CID 67939588

IUPACtert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CC2CCCCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C34H52N2O6/c1-33(2,3)42-32(39)36-28(22-25-17-11-7-12-18-25)29(41-34(36,4)5)30(37)35-27(21-24-15-9-6-10-16-24)31(38)40-23-26-19-13-8-14-20-26/h8,13-14,19-20,24-25,27-29H,6-7,9-12,15-18,21-23H2,1-5H3,(H,35,37)/t27-,28+,29-/m0/s1
InChIKeyBFLXPGRUMWXXNJ-NHKHRBQYSA-N
MW584.80 g/mol
LogP6.90
Rot. Bonds9

About tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67939588) has the molecular formula C34H52N2O6 and a molecular weight of 584.80 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67939588
Molecular FormulaC34H52N2O6
Molecular Weight584.80 g/mol
Exact Mass584.38
IUPAC Nametert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CC2CCCCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C34H52N2O6/c1-33(2,3)42-32(39)36-28(22-25-17-11-7-12-18-25)29(41-34(36,4)5)30(37)35-27(21-24-15-9-6-10-16-24)31(38)40-23-26-19-13-8-14-20-26/h8,13-14,19-20,24-25,27-29H,6-7,9-12,15-18,21-23H2,1-5H3,(H,35,37)/t27-,28+,29-/m0/s1
InChIKeyBFLXPGRUMWXXNJ-NHKHRBQYSA-N
XLogP6.90
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate
CID 70067148
3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10369760
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 10319056
tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 69461339
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid
CID 70045765
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl (4R)-4-(cyclohexylmethyl)-5-[1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70123713
3-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-methylpentanoic acid
CID 57180894
tert-butyl (4S,5S)-5-[(1R,2R)-2-[[(2S)-1-[[(2S)-1,5-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-5-phenylmethoxypentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11491460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67939588) is tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CC2CCCCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BFLXPGRUMWXXNJ-NHKHRBQYSA-N. The full InChI is InChI=1S/C34H52N2O6/c1-33(2,3)42-32(39)36-28(22-25-17-11-7-12-18-25)29(41-34(36,4)5)30(37)35-27(21-24-15-9-6-10-16-24)31(38)40-23-26-19-13-8-14-20-26/h8,13-14,19-20,24-25,27-29H,6-7,9-12,15-18,21-23H2,1-5H3,(H,35,37)/t27-,28+,29-/m0/s1.
What are the key properties of tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 584.80 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67939588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).