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

C27H44F3N5O6 — CID 143358172

IUPAC(1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](CO)C(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C27H44F3N5O6/c1-24(2,3)15(12-36)33-23(41)34-19(25(4,5)6)22(40)35-11-13-16(26(13,7)8)17(35)21(39)32-14(18(37)20(31)38)9-10-27(28,29)30/h13-17,19,36H,9-12H2,1-8H3,(H2,31,38)(H,32,39)(H2,33,34,41)/t13-,14?,15+,16-,17?,19+/m0/s1
InChIKeyPXRGNIODLJSBEO-LXFDBVNRSA-N
MW591.67 g/mol
LogP1.47
Rot. Bonds10

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

(1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143358172) has the molecular formula C27H44F3N5O6 and a molecular weight of 591.67 g/mol. Its IUPAC name is (1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID143358172
Molecular FormulaC27H44F3N5O6
Molecular Weight591.67 g/mol
Exact Mass591.32
IUPAC Name(1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](CO)C(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C27H44F3N5O6/c1-24(2,3)15(12-36)33-23(41)34-19(25(4,5)6)22(40)35-11-13-16(26(13,7)8)17(35)21(39)32-14(18(37)20(31)38)9-10-27(28,29)30/h13-17,19,36H,9-12H2,1-8H3,(H2,31,38)(H,32,39)(H2,33,34,41)/t13-,14?,15+,16-,17?,19+/m0/s1
InChIKeyPXRGNIODLJSBEO-LXFDBVNRSA-N
XLogP1.47
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-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,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143358172) is (1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](CO)C(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C2(C)C.
What is the InChIKey of (1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PXRGNIODLJSBEO-LXFDBVNRSA-N. The full InChI is InChI=1S/C27H44F3N5O6/c1-24(2,3)15(12-36)33-23(41)34-19(25(4,5)6)22(40)35-11-13-16(26(13,7)8)17(35)21(39)32-14(18(37)20(31)38)9-10-27(28,29)30/h13-17,19,36H,9-12H2,1-8H3,(H2,31,38)(H,32,39)(H2,33,34,41)/t13-,14?,15+,16-,17?,19+/m0/s1.
What are the key properties of (1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 1.47, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143358172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).