(1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H34F3N5O5 — CID 169194294

IUPAC(1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)N1CC(C(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)C1
InChIInChI=1S/C23H34F3N5O5/c1-10(32)30-7-11(8-30)14(17(27)33)28-18(34)15-13-12(22(13,5)6)9-31(15)19(35)16(21(2,3)4)29-20(36)23(24,25)26/h11-16H,7-9H2,1-6H3,(H2,27,33)(H,28,34)(H,29,36)/t12-,13-,14?,15-,16+/m0/s1
InChIKeyINZXXHUVRYAYAL-MGLUKCQKSA-N
MW517.55 g/mol
LogP0.01
Rot. Bonds6

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

(1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169194294) has the molecular formula C23H34F3N5O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169194294
Molecular FormulaC23H34F3N5O5
Molecular Weight517.55 g/mol
Exact Mass517.25
IUPAC Name(1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)N1CC(C(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)C1
InChIInChI=1S/C23H34F3N5O5/c1-10(32)30-7-11(8-30)14(17(27)33)28-18(34)15-13-12(22(13,5)6)9-31(15)19(35)16(21(2,3)4)29-20(36)23(24,25)26/h11-16H,7-9H2,1-6H3,(H2,27,33)(H,28,34)(H,29,36)/t12-,13-,14?,15-,16+/m0/s1
InChIKeyINZXXHUVRYAYAL-MGLUKCQKSA-N
XLogP0.01
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,5S)-N-[2-amino-1-(1-methyl-2-oxopiperidin-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170165612
(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521394
(1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193622
(1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166376
(1R,2S,5S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171843242
(1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632047
(1R,2S,5S)-N-[cyano-(1-methyl-2-oxopiperidin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194114
(2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70296361
(1R,2S,5S)-N-[(1S)-1-cyano-2-(triazol-1-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631595
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171502464
(2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70318705
(1R,2S,5S)-N-[cyano(1,2-oxazol-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521778

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169194294) is (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)N1CC(C(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)C1.
What is the InChIKey of (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is INZXXHUVRYAYAL-MGLUKCQKSA-N. The full InChI is InChI=1S/C23H34F3N5O5/c1-10(32)30-7-11(8-30)14(17(27)33)28-18(34)15-13-12(22(13,5)6)9-31(15)19(35)16(21(2,3)4)29-20(36)23(24,25)26/h11-16H,7-9H2,1-6H3,(H2,27,33)(H,28,34)(H,29,36)/t12-,13-,14?,15-,16+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-(1-acetylazetidin-3-yl)-2-amino-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169194294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).