(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid

C24H39F2N5O6 — CID 11478122

IUPAC(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(N)=O)C2(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H39F2N5O6/c1-10(2)15(21(35)36)29-22(37)30-17(23(3,4)5)20(34)31-9-11-14(24(11,6)7)16(31)19(33)28-12(18(27)32)8-13(25)26/h10-17H,8-9H2,1-7H3,(H2,27,32)(H,28,33)(H,35,36)(H2,29,30,37)/t11-,12-,14-,15-,16-,17+/m0/s1
InChIKeyKMXQQDADGDIPKG-JEQHVAPUSA-N
MW531.60 g/mol
LogP0.92
Rot. Bonds10

About (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 11478122) has the molecular formula C24H39F2N5O6 and a molecular weight of 531.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
PubChem CID11478122
Molecular FormulaC24H39F2N5O6
Molecular Weight531.60 g/mol
Exact Mass531.29
IUPAC Name(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(N)=O)C2(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H39F2N5O6/c1-10(2)15(21(35)36)29-22(37)30-17(23(3,4)5)20(34)31-9-11-14(24(11,6)7)16(31)19(33)28-12(18(27)32)8-13(25)26/h10-17H,8-9H2,1-7H3,(H2,27,32)(H,28,33)(H,35,36)(H2,29,30,37)/t11-,12-,14-,15-,16-,17+/m0/s1
InChIKeyKMXQQDADGDIPKG-JEQHVAPUSA-N
XLogP0.92
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid (CID 11478122) is (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(N)=O)C2(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is KMXQQDADGDIPKG-JEQHVAPUSA-N. The full InChI is InChI=1S/C24H39F2N5O6/c1-10(2)15(21(35)36)29-22(37)30-17(23(3,4)5)20(34)31-9-11-14(24(11,6)7)16(31)19(33)28-12(18(27)32)8-13(25)26/h10-17H,8-9H2,1-7H3,(H2,27,32)(H,28,33)(H,35,36)(H2,29,30,37)/t11-,12-,14-,15-,16-,17+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 531.60 g/mol, XLogP of 0.92, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11478122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).