(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H30F3N5O4 — CID 162396372

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C22H30F3N5O4/c1-10(2)15(29-20(34)22(23,24)25)19(33)30-9-13-14(21(13,3)4)16(30)18(32)28-12(8-26)7-11-5-6-27-17(11)31/h10-16H,5-7,9H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyQJCAWERZKXLFIJ-QNILMXGZSA-N
MW485.51 g/mol
LogP0.71
Rot. Bonds7

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 162396372) has the molecular formula C22H30F3N5O4 and a molecular weight of 485.51 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID162396372
Molecular FormulaC22H30F3N5O4
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C22H30F3N5O4/c1-10(2)15(29-20(34)22(23,24)25)19(33)30-9-13-14(21(13,3)4)16(30)18(32)28-12(8-26)7-11-5-6-27-17(11)31/h10-16H,5-7,9H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyQJCAWERZKXLFIJ-QNILMXGZSA-N
XLogP0.71
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 162396372) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QJCAWERZKXLFIJ-QNILMXGZSA-N. The full InChI is InChI=1S/C22H30F3N5O4/c1-10(2)15(29-20(34)22(23,24)25)19(33)30-9-13-14(21(13,3)4)16(30)18(32)28-12(8-26)7-11-5-6-27-17(11)31/h10-16H,5-7,9H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t11-,12-,13-,14-,15-,16-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 162396372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).