(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-difluorobutanoic acid

C23H37F2N3O6 — CID 59833058

IUPAC(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-difluorobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)O)C2(C)C)C(C)(C)C
InChIInChI=1S/C23H37F2N3O6/c1-21(2,3)16(27-20(33)34-22(4,5)6)18(30)28-10-11-14(23(11,7)8)15(28)17(29)26-12(19(31)32)9-13(24)25/h11-16H,9-10H2,1-8H3,(H,26,29)(H,27,33)(H,31,32)/t11-,12-,14-,15-,16+/m0/s1
InChIKeyHDXAJKKMOGMZRX-YERCRUGSSA-N
MW489.56 g/mol
LogP2.63
Rot. Bonds7

About (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-difluorobutanoic acid

(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-difluorobutanoic acid (PubChem CID 59833058) has the molecular formula C23H37F2N3O6 and a molecular weight of 489.56 g/mol. Its IUPAC name is (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-difluorobutanoic acid.

Molecular Properties

Compound Name(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-difluorobutanoic acid
PubChem CID59833058
Molecular FormulaC23H37F2N3O6
Molecular Weight489.56 g/mol
Exact Mass489.27
IUPAC Name(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-difluorobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)O)C2(C)C)C(C)(C)C
InChIInChI=1S/C23H37F2N3O6/c1-21(2,3)16(27-20(33)34-22(4,5)6)18(30)28-10-11-14(23(11,7)8)15(28)17(29)26-12(19(31)32)9-13(24)25/h11-16H,9-10H2,1-8H3,(H,26,29)(H,27,33)(H,31,32)/t11-,12-,14-,15-,16+/m0/s1
InChIKeyHDXAJKKMOGMZRX-YERCRUGSSA-N
XLogP2.63
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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-difluorobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-difluorobutanoic acid?
The IUPAC name of (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-difluorobutanoic acid (CID 59833058) is (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-difluorobutanoic acid.
What is the SMILES notation for (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-difluorobutanoic acid?
The canonical SMILES for (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-difluorobutanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)O)C2(C)C)C(C)(C)C.
What is the InChIKey of (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-difluorobutanoic acid?
The InChIKey is HDXAJKKMOGMZRX-YERCRUGSSA-N. The full InChI is InChI=1S/C23H37F2N3O6/c1-21(2,3)16(27-20(33)34-22(4,5)6)18(30)28-10-11-14(23(11,7)8)15(28)17(29)26-12(19(31)32)9-13(24)25/h11-16H,9-10H2,1-8H3,(H,26,29)(H,27,33)(H,31,32)/t11-,12-,14-,15-,16+/m0/s1.
What are the key properties of (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-difluorobutanoic acid?
(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-difluorobutanoic acid has a molecular weight of 489.56 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-difluorobutanoic acid is sourced from PubChem (CID 59833058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).