(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H36F2N4O5 — CID 166157279

IUPAC(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C23H36F2N4O5/c1-11(2)7-15(28-21(33)18(24)25)22(34)29-9-14-16(23(14,3)4)17(29)20(32)27-13(10-30)8-12-5-6-26-19(12)31/h11-18,30H,5-10H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyJFDMCSXTVWIGBU-UYLCUJDWSA-N
MW486.56 g/mol
LogP0.27
Rot. Bonds10

About (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166157279) has the molecular formula C23H36F2N4O5 and a molecular weight of 486.56 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166157279
Molecular FormulaC23H36F2N4O5
Molecular Weight486.56 g/mol
Exact Mass486.27
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C23H36F2N4O5/c1-11(2)7-15(28-21(33)18(24)25)22(34)29-9-14-16(23(14,3)4)17(29)20(32)27-13(10-30)8-12-5-6-26-19(12)31/h11-18,30H,5-10H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyJFDMCSXTVWIGBU-UYLCUJDWSA-N
XLogP0.27
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166157279) is (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)C[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JFDMCSXTVWIGBU-UYLCUJDWSA-N. The full InChI is InChI=1S/C23H36F2N4O5/c1-11(2)7-15(28-21(33)18(24)25)22(34)29-9-14-16(23(14,3)4)17(29)20(32)27-13(10-30)8-12-5-6-26-19(12)31/h11-18,30H,5-10H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15-,16-,17-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 0.27, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166157279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).