tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C32H48N2O8 — CID 54416137

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H]([C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)[C@H](O)CCO
InChIInChI=1S/C32H48N2O8/c1-20-26(22-15-11-8-12-16-22)40-29(38)33(20)28(37)25(24(36)17-18-35)27-23(19-21-13-9-7-10-14-21)34(32(5,6)41-27)30(39)42-31(2,3)4/h8,11-12,15-16,20-21,23-27,35-36H,7,9-10,13-14,17-19H2,1-6H3/t20-,23+,24-,25-,26-,27+/m1/s1
InChIKeyVXNUWCMQQOYSCM-OYHGBBGRSA-N
MW588.74 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 54416137) has the molecular formula C32H48N2O8 and a molecular weight of 588.74 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID54416137
Molecular FormulaC32H48N2O8
Molecular Weight588.74 g/mol
Exact Mass588.34
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H]([C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)[C@H](O)CCO
InChIInChI=1S/C32H48N2O8/c1-20-26(22-15-11-8-12-16-22)40-29(38)33(20)28(37)25(24(36)17-18-35)27-23(19-21-13-9-7-10-14-21)34(32(5,6)41-27)30(39)42-31(2,3)4/h8,11-12,15-16,20-21,23-27,35-36H,7,9-10,13-14,17-19H2,1-6H3/t20-,23+,24-,25-,26-,27+/m1/s1
InChIKeyVXNUWCMQQOYSCM-OYHGBBGRSA-N
XLogP5.17
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 54416137) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H]([C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)[C@H](O)CCO.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VXNUWCMQQOYSCM-OYHGBBGRSA-N. The full InChI is InChI=1S/C32H48N2O8/c1-20-26(22-15-11-8-12-16-22)40-29(38)33(20)28(37)25(24(36)17-18-35)27-23(19-21-13-9-7-10-14-21)34(32(5,6)41-27)30(39)42-31(2,3)4/h8,11-12,15-16,20-21,23-27,35-36H,7,9-10,13-14,17-19H2,1-6H3/t20-,23+,24-,25-,26-,27+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 588.74 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,5-dihydroxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 54416137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).