(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C20H30F3N3O4 — CID 166157291

IUPAC(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C
InChIInChI=1S/C20H30F3N3O4/c1-9(2)12(8-27)24-16(28)15-13-11(19(13,3)4)7-26(15)17(29)14(10-5-6-10)25-18(30)20(21,22)23/h9-15,27H,5-8H2,1-4H3,(H,24,28)(H,25,30)/t11-,12+,13-,14-,15-/m0/s1
InChIKeyCHAHOWZSTHAKIR-AICCOOGYSA-N
MW433.47 g/mol
LogP1.06
Rot. Bonds7

About (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166157291) has the molecular formula C20H30F3N3O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166157291
Molecular FormulaC20H30F3N3O4
Molecular Weight433.47 g/mol
Exact Mass433.22
IUPAC Name(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C
InChIInChI=1S/C20H30F3N3O4/c1-9(2)12(8-27)24-16(28)15-13-11(19(13,3)4)7-26(15)17(29)14(10-5-6-10)25-18(30)20(21,22)23/h9-15,27H,5-8H2,1-4H3,(H,24,28)(H,25,30)/t11-,12+,13-,14-,15-/m0/s1
InChIKeyCHAHOWZSTHAKIR-AICCOOGYSA-N
XLogP1.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-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-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166157291) is (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-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-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@@H](CO)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CHAHOWZSTHAKIR-AICCOOGYSA-N. The full InChI is InChI=1S/C20H30F3N3O4/c1-9(2)12(8-27)24-16(28)15-13-11(19(13,3)4)7-26(15)17(29)14(10-5-6-10)25-18(30)20(21,22)23/h9-15,27H,5-8H2,1-4H3,(H,24,28)(H,25,30)/t11-,12+,13-,14-,15-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166157291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).