methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate

C24H39F2N3O6 — CID 59833165

IUPACmethyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate
SMILESCOC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C24H39F2N3O6/c1-22(2,3)17(28-21(33)35-23(4,5)6)19(31)29-11-12-15(24(12,7)8)16(29)18(30)27-13(10-14(25)26)20(32)34-9/h12-17H,10-11H2,1-9H3,(H,27,30)(H,28,33)/t12-,13-,15-,16-,17+/m0/s1
InChIKeyBLWHPUARCSGSSY-XPYWIHLFSA-N
MW503.59 g/mol
LogP2.72
Rot. Bonds7

About methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate

methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate (PubChem CID 59833165) has the molecular formula C24H39F2N3O6 and a molecular weight of 503.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate
PubChem CID59833165
Molecular FormulaC24H39F2N3O6
Molecular Weight503.59 g/mol
Exact Mass503.28
IUPAC Namemethyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate
SMILESCOC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C24H39F2N3O6/c1-22(2,3)17(28-21(33)35-23(4,5)6)19(31)29-11-12-15(24(12,7)8)16(29)18(30)27-13(10-14(25)26)20(32)34-9/h12-17H,10-11H2,1-9H3,(H,27,30)(H,28,33)/t12-,13-,15-,16-,17+/m0/s1
InChIKeyBLWHPUARCSGSSY-XPYWIHLFSA-N
XLogP2.72
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate?
The IUPAC name of methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate (CID 59833165) is methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate is COC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate?
The InChIKey is BLWHPUARCSGSSY-XPYWIHLFSA-N. The full InChI is InChI=1S/C24H39F2N3O6/c1-22(2,3)17(28-21(33)35-23(4,5)6)19(31)29-11-12-15(24(12,7)8)16(29)18(30)27-13(10-14(25)26)20(32)34-9/h12-17H,10-11H2,1-9H3,(H,27,30)(H,28,33)/t12-,13-,15-,16-,17+/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate?
methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate has a molecular weight of 503.59 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate is sourced from PubChem (CID 59833165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).