(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H43F3N6O6 — CID 89244316

IUPAC(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=C(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C28H43F3N6O6/c1-13(2)17(23(41)36(8)9)34-25(43)35-20(26(3,4)5)24(42)37-12-14-16(27(14,6)7)18(37)22(40)33-15(19(38)21(32)39)10-11-28(29,30)31/h14-18,20H,1,10-12H2,2-9H3,(H2,32,39)(H,33,40)(H2,34,35,43)/t14-,15?,16-,17-,18-,20+/m0/s1
InChIKeyGUEZLPUYJVEYAV-AUTFKRIHSA-N
MW616.68 g/mol
LogP1.10
Rot. Bonds11

About (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89244316) has the molecular formula C28H43F3N6O6 and a molecular weight of 616.68 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID89244316
Molecular FormulaC28H43F3N6O6
Molecular Weight616.68 g/mol
Exact Mass616.32
IUPAC Name(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=C(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C28H43F3N6O6/c1-13(2)17(23(41)36(8)9)34-25(43)35-20(26(3,4)5)24(42)37-12-14-16(27(14,6)7)18(37)22(40)33-15(19(38)21(32)39)10-11-28(29,30)31/h14-18,20H,1,10-12H2,2-9H3,(H2,32,39)(H,33,40)(H2,34,35,43)/t14-,15?,16-,17-,18-,20+/m0/s1
InChIKeyGUEZLPUYJVEYAV-AUTFKRIHSA-N
XLogP1.10
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.68
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-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-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89244316) is (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-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-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=C(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)N(C)C.
What is the InChIKey of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is GUEZLPUYJVEYAV-AUTFKRIHSA-N. The full InChI is InChI=1S/C28H43F3N6O6/c1-13(2)17(23(41)36(8)9)34-25(43)35-20(26(3,4)5)24(42)37-12-14-16(27(14,6)7)18(37)22(40)33-15(19(38)21(32)39)10-11-28(29,30)31/h14-18,20H,1,10-12H2,2-9H3,(H2,32,39)(H,33,40)(H2,34,35,43)/t14-,15?,16-,17-,18-,20+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 1.10, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89244316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).