tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate

C30H46N2O6S — CID 101109519

IUPACtert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate
SMILESCC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C/C1=N\[C@H](Cc1ccc3c(c1)OCO3)C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C30H46N2O6S/c1-19(2)32(20(3)4)39(34,35)17-30-13-12-22(29(30,8)9)16-26(30)31-23(27(33)38-28(5,6)7)14-21-10-11-24-25(15-21)37-18-36-24/h10-11,15,19-20,22-23H,12-14,16-18H2,1-9H3/b31-26+/t22-,23-,30-/m1/s1
InChIKeyHMLPMWAWSVCPSI-MAPSYNBYSA-N
MW562.77 g/mol
LogP5.38
Rot. Bonds9

About tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate

tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate (PubChem CID 101109519) has the molecular formula C30H46N2O6S and a molecular weight of 562.77 g/mol. Its IUPAC name is tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate
PubChem CID101109519
Molecular FormulaC30H46N2O6S
Molecular Weight562.77 g/mol
Exact Mass562.31
IUPAC Nametert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate
SMILESCC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C/C1=N\[C@H](Cc1ccc3c(c1)OCO3)C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C30H46N2O6S/c1-19(2)32(20(3)4)39(34,35)17-30-13-12-22(29(30,8)9)16-26(30)31-23(27(33)38-28(5,6)7)14-21-10-11-24-25(15-21)37-18-36-24/h10-11,15,19-20,22-23H,12-14,16-18H2,1-9H3/b31-26+/t22-,23-,30-/m1/s1
InChIKeyHMLPMWAWSVCPSI-MAPSYNBYSA-N
XLogP5.38
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate?
The IUPAC name of tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate (CID 101109519) is tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate is CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C/C1=N\[C@H](Cc1ccc3c(c1)OCO3)C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate?
The InChIKey is HMLPMWAWSVCPSI-MAPSYNBYSA-N. The full InChI is InChI=1S/C30H46N2O6S/c1-19(2)32(20(3)4)39(34,35)17-30-13-12-22(29(30,8)9)16-26(30)31-23(27(33)38-28(5,6)7)14-21-10-11-24-25(15-21)37-18-36-24/h10-11,15,19-20,22-23H,12-14,16-18H2,1-9H3/b31-26+/t22-,23-,30-/m1/s1.
What are the key properties of tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate?
tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate has a molecular weight of 562.77 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate is sourced from PubChem (CID 101109519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).