(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

C24H36F3N5O5 — CID 170165612

IUPAC(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
SMILESCN1CCC(C(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)CC1=O
InChIInChI=1S/C24H36F3N5O5/c1-22(2,3)17(30-21(37)24(25,26)27)20(36)32-10-12-14(23(12,4)5)16(32)19(35)29-15(18(28)34)11-7-8-31(6)13(33)9-11/h11-12,14-17H,7-10H2,1-6H3,(H2,28,34)(H,29,35)(H,30,37)/t11?,12-,14-,15?,16-,17?/m0/s1
InChIKeyOEHLARNCXQTDDW-MMYGXPLYSA-N
MW531.58 g/mol
LogP0.40
Rot. Bonds6

About (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

(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 (PubChem CID 170165612) has the molecular formula C24H36F3N5O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170165612
Molecular FormulaC24H36F3N5O5
Molecular Weight531.58 g/mol
Exact Mass531.27
IUPAC Name(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
SMILESCN1CCC(C(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)CC1=O
InChIInChI=1S/C24H36F3N5O5/c1-22(2,3)17(30-21(37)24(25,26)27)20(36)32-10-12-14(23(12,4)5)16(32)19(35)29-15(18(28)34)11-7-8-31(6)13(33)9-11/h11-12,14-17H,7-10H2,1-6H3,(H2,28,34)(H,29,35)(H,30,37)/t11?,12-,14-,15?,16-,17?/m0/s1
InChIKeyOEHLARNCXQTDDW-MMYGXPLYSA-N
XLogP0.40
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-(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-[(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
(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-[cyano-(2-methyl-3-oxo-1H-pyrazol-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 169193618
(2S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171534270
(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
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166840466
(1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-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 169194418

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC(C(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)CC1=O.
What is the InChIKey of (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?
The InChIKey is OEHLARNCXQTDDW-MMYGXPLYSA-N. The full InChI is InChI=1S/C24H36F3N5O5/c1-22(2,3)17(30-21(37)24(25,26)27)20(36)32-10-12-14(23(12,4)5)16(32)19(35)29-15(18(28)34)11-7-8-31(6)13(33)9-11/h11-12,14-17H,7-10H2,1-6H3,(H2,28,34)(H,29,35)(H,30,37)/t11?,12-,14-,15?,16-,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.58 g/mol, XLogP of 0.40, 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-[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 is sourced from PubChem (CID 170165612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).