(1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H43F2N5O5 — CID 44560975

IUPAC(1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCC(F)(F)CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O
InChIInChI=1S/C26H43F2N5O5/c1-10-26(27,28)11-14(17(34)19(29)35)30-20(36)16-15-13(25(15,8)9)12-33(16)21(37)18(23(2,3)4)31-22(38)32-24(5,6)7/h13-16,18H,10-12H2,1-9H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t13-,14?,15-,16-,18+/m0/s1
InChIKeyZVTSNOOWWKWFRA-VGDGAYLZSA-N
MW543.66 g/mol
LogP1.96
Rot. Bonds9

About (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 44560975) has the molecular formula C26H43F2N5O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID44560975
Molecular FormulaC26H43F2N5O5
Molecular Weight543.66 g/mol
Exact Mass543.32
IUPAC Name(1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCC(F)(F)CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O
InChIInChI=1S/C26H43F2N5O5/c1-10-26(27,28)11-14(17(34)19(29)35)30-20(36)16-15-13(25(15,8)9)12-33(16)21(37)18(23(2,3)4)31-22(38)32-24(5,6)7/h13-16,18H,10-12H2,1-9H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t13-,14?,15-,16-,18+/m0/s1
InChIKeyZVTSNOOWWKWFRA-VGDGAYLZSA-N
XLogP1.96
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-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)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 44560975) is (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCC(F)(F)CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O.
What is the InChIKey of (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ZVTSNOOWWKWFRA-VGDGAYLZSA-N. The full InChI is InChI=1S/C26H43F2N5O5/c1-10-26(27,28)11-14(17(34)19(29)35)30-20(36)16-15-13(25(15,8)9)12-33(16)21(37)18(23(2,3)4)31-22(38)32-24(5,6)7/h13-16,18H,10-12H2,1-9H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t13-,14?,15-,16-,18+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 44560975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).