tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate

C28H47F2N5O6 — CID 59833127

IUPACtert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate
SMILESCC(C)C(NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)N[C@@H](CC(F)F)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H47F2N5O6/c1-13(2)18(24(39)41-27(6,7)8)33-25(40)34-20(26(3,4)5)23(38)35-12-14-17(28(14,9)10)19(35)22(37)32-15(21(31)36)11-16(29)30/h13-20H,11-12H2,1-10H3,(H2,31,36)(H,32,37)(H2,33,34,40)/t14?,15-,17?,18?,19-,20+/m0/s1
InChIKeyXUXWROIWYJJFAJ-UUOMQDDHSA-N
MW587.71 g/mol
LogP2.17
Rot. Bonds10

About tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate

tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate (PubChem CID 59833127) has the molecular formula C28H47F2N5O6 and a molecular weight of 587.71 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate
PubChem CID59833127
Molecular FormulaC28H47F2N5O6
Molecular Weight587.71 g/mol
Exact Mass587.35
IUPAC Nametert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate
SMILESCC(C)C(NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)N[C@@H](CC(F)F)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H47F2N5O6/c1-13(2)18(24(39)41-27(6,7)8)33-25(40)34-20(26(3,4)5)23(38)35-12-14-17(28(14,9)10)19(35)22(37)32-15(21(31)36)11-16(29)30/h13-20H,11-12H2,1-10H3,(H2,31,36)(H,32,37)(H2,33,34,40)/t14?,15-,17?,18?,19-,20+/m0/s1
InChIKeyXUXWROIWYJJFAJ-UUOMQDDHSA-N
XLogP2.17
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate with MolForge

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Related Compounds

(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoic acid
CID 11238669
tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-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-methylbutanoate
CID 11251174
4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
CID 11343189
tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate
CID 59833061
cyclopentyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 58845781
(1R,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163600529
4-[2-[[2-[[(2S)-3-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
CID 59833121
ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate
CID 11342317
(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58845825
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58845708
tert-butyl N-[(2S)-1-[(1R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58818635
(1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58846230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate?
The IUPAC name of tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate (CID 59833127) is tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate is CC(C)C(NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)N[C@@H](CC(F)F)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate?
The InChIKey is XUXWROIWYJJFAJ-UUOMQDDHSA-N. The full InChI is InChI=1S/C28H47F2N5O6/c1-13(2)18(24(39)41-27(6,7)8)33-25(40)34-20(26(3,4)5)23(38)35-12-14-17(28(14,9)10)19(35)22(37)32-15(21(31)36)11-16(29)30/h13-20H,11-12H2,1-10H3,(H2,31,36)(H,32,37)(H2,33,34,40)/t14?,15-,17?,18?,19-,20+/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate?
tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate has a molecular weight of 587.71 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-1-[(2S)-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-methylbutanoate is sourced from PubChem (CID 59833127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).