tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C24H36N2O6S2 — CID 101080020

IUPACtert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC[C@@]1(C(=O)[C@H](c2ccccc2)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)SCCCS1=O
InChIInChI=1S/C24H36N2O6S2/c1-8-24(33-15-12-16-34(24)30)19(27)18(17-13-10-9-11-14-17)26(21(29)32-23(5,6)7)25-20(28)31-22(2,3)4/h9-11,13-14,18H,8,12,15-16H2,1-7H3,(H,25,28)/t18-,24+,34?/m0/s1
InChIKeyXBMLYHKKPUAIGA-JKSIDKLQSA-N
MW512.69 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 101080020) has the molecular formula C24H36N2O6S2 and a molecular weight of 512.69 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID101080020
Molecular FormulaC24H36N2O6S2
Molecular Weight512.69 g/mol
Exact Mass512.20
IUPAC Nametert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC[C@@]1(C(=O)[C@H](c2ccccc2)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)SCCCS1=O
InChIInChI=1S/C24H36N2O6S2/c1-8-24(33-15-12-16-34(24)30)19(27)18(17-13-10-9-11-14-17)26(21(29)32-23(5,6)7)25-20(28)31-22(2,3)4/h9-11,13-14,18H,8,12,15-16H2,1-7H3,(H,25,28)/t18-,24+,34?/m0/s1
InChIKeyXBMLYHKKPUAIGA-JKSIDKLQSA-N
XLogP4.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 101080020) is tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC[C@@]1(C(=O)[C@H](c2ccccc2)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)SCCCS1=O.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is XBMLYHKKPUAIGA-JKSIDKLQSA-N. The full InChI is InChI=1S/C24H36N2O6S2/c1-8-24(33-15-12-16-34(24)30)19(27)18(17-13-10-9-11-14-17)26(21(29)32-23(5,6)7)25-20(28)31-22(2,3)4/h9-11,13-14,18H,8,12,15-16H2,1-7H3,(H,25,28)/t18-,24+,34?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 512.69 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 101080020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).