(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H34F3N5O6 — CID 170060477

IUPAC(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCNC(=O)C(=O)[C@H](Cc1ccc[nH]c1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C26H34F3N5O6/c1-24(2,3)18(33-23(40)26(27,28)29)22(39)34-11-13-15(25(13,4)5)16(34)20(37)32-14(17(35)21(38)30-6)10-12-8-7-9-31-19(12)36/h7-9,13-16,18H,10-11H2,1-6H3,(H,30,38)(H,31,36)(H,32,37)(H,33,40)/t13-,14-,15-,16-,18?/m0/s1
InChIKeyOZHKVGJCHVXAGA-JDDPLPBMSA-N
MW569.58 g/mol
LogP0.29
Rot. Bonds8

About (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170060477) has the molecular formula C26H34F3N5O6 and a molecular weight of 569.58 g/mol. Its IUPAC name is (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170060477
Molecular FormulaC26H34F3N5O6
Molecular Weight569.58 g/mol
Exact Mass569.25
IUPAC Name(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCNC(=O)C(=O)[C@H](Cc1ccc[nH]c1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C26H34F3N5O6/c1-24(2,3)18(33-23(40)26(27,28)29)22(39)34-11-13-15(25(13,4)5)16(34)20(37)32-14(17(35)21(38)30-6)10-12-8-7-9-31-19(12)36/h7-9,13-16,18H,10-11H2,1-6H3,(H,30,38)(H,31,36)(H,32,37)(H,33,40)/t13-,14-,15-,16-,18?/m0/s1
InChIKeyOZHKVGJCHVXAGA-JDDPLPBMSA-N
XLogP0.29
TPSA157.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-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-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170060477) is (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CNC(=O)C(=O)[C@H](Cc1ccc[nH]c1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is OZHKVGJCHVXAGA-JDDPLPBMSA-N. The full InChI is InChI=1S/C26H34F3N5O6/c1-24(2,3)18(33-23(40)26(27,28)29)22(39)34-11-13-15(25(13,4)5)16(34)20(37)32-14(17(35)21(38)30-6)10-12-8-7-9-31-19(12)36/h7-9,13-16,18H,10-11H2,1-6H3,(H,30,38)(H,31,36)(H,32,37)(H,33,40)/t13-,14-,15-,16-,18?/m0/s1.
What are the key properties of (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 569.58 g/mol, XLogP of 0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170060477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).