(1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H43F2N5O5 — CID 23647810

IUPAC(1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC(F)(F)C1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H43F2N5O5/c1-24(2,3)19(32-23(39)33-25(4,5)6)22(38)34-12-14-16(26(14,7)8)17(34)21(37)31-15(18(35)20(30)36)9-13-10-27(28,29)11-13/h13-17,19H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t14-,15?,16-,17?,19?/m0/s1
InChIKeyUEDMZRPUOVWABU-XAVVCJAESA-N
MW555.67 g/mol
LogP1.96
Rot. Bonds8

About (1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 23647810) has the molecular formula C27H43F2N5O5 and a molecular weight of 555.67 g/mol. Its IUPAC name is (1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID23647810
Molecular FormulaC27H43F2N5O5
Molecular Weight555.67 g/mol
Exact Mass555.32
IUPAC Name(1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC(F)(F)C1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H43F2N5O5/c1-24(2,3)19(32-23(39)33-25(4,5)6)22(38)34-12-14-16(26(14,7)8)17(34)21(37)31-15(18(35)20(30)36)9-13-10-27(28,29)11-13/h13-17,19H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t14-,15?,16-,17?,19?/m0/s1
InChIKeyUEDMZRPUOVWABU-XAVVCJAESA-N
XLogP1.96
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
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,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[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,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 23647810) is (1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC(F)(F)C1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UEDMZRPUOVWABU-XAVVCJAESA-N. The full InChI is InChI=1S/C27H43F2N5O5/c1-24(2,3)19(32-23(39)33-25(4,5)6)22(38)34-12-14-16(26(14,7)8)17(34)21(37)31-15(18(35)20(30)36)9-13-10-27(28,29)11-13/h13-17,19H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t14-,15?,16-,17?,19?/m0/s1.
What are the key properties of (1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 555.67 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[4-amino-1-(3,3-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 23647810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).