(1R,2S,5S)-N-(1-amino-7,7,7-trifluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H42F3N5O5 — CID 44560941

IUPAC(1R,2S,5S)-N-(1-amino-7,7,7-trifluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCCC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C26H42F3N5O5/c1-23(2,3)18(32-22(39)33-24(4,5)6)21(38)34-12-13-15(25(13,7)8)16(34)20(37)31-14(17(35)19(30)36)10-9-11-26(27,28)29/h13-16,18H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t13-,14?,15-,16-,18+/m0/s1
InChIKeySQAQYNRLNQJZCN-VGDGAYLZSA-N
MW561.65 g/mol
LogP2.25
Rot. Bonds9

About (1R,2S,5S)-N-(1-amino-7,7,7-trifluoro-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-7,7,7-trifluoro-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 44560941) has the molecular formula C26H42F3N5O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-7,7,7-trifluoro-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-7,7,7-trifluoro-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 CID44560941
Molecular FormulaC26H42F3N5O5
Molecular Weight561.65 g/mol
Exact Mass561.31
IUPAC Name(1R,2S,5S)-N-(1-amino-7,7,7-trifluoro-1,2-dioxoheptan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCCC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIInChI=1S/C26H42F3N5O5/c1-23(2,3)18(32-22(39)33-24(4,5)6)21(38)34-12-13-15(25(13,7)8)16(34)20(37)31-14(17(35)19(30)36)10-9-11-26(27,28)29/h13-16,18H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t13-,14?,15-,16-,18+/m0/s1
InChIKeySQAQYNRLNQJZCN-VGDGAYLZSA-N
XLogP2.25
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 52.25
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-7,7,7-trifluoro-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-7,7,7-trifluoro-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-7,7,7-trifluoro-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 44560941) is (1R,2S,5S)-N-(1-amino-7,7,7-trifluoro-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-7,7,7-trifluoro-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-7,7,7-trifluoro-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 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCCC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-N-(1-amino-7,7,7-trifluoro-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 SQAQYNRLNQJZCN-VGDGAYLZSA-N. The full InChI is InChI=1S/C26H42F3N5O5/c1-23(2,3)18(32-22(39)33-24(4,5)6)21(38)34-12-13-15(25(13,7)8)16(34)20(37)31-14(17(35)19(30)36)10-9-11-26(27,28)29/h13-16,18H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t13-,14?,15-,16-,18+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(1-amino-7,7,7-trifluoro-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-7,7,7-trifluoro-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 561.65 g/mol, XLogP of 2.25, 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-7,7,7-trifluoro-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 44560941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).