tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H36N4O6 — CID 171088155

IUPACtert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCON(C)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C22H36N4O6/c1-21(2,3)32-20(30)26-11-13-15(22(13,4)5)16(26)18(28)24-14(19(29)25(6)31-7)10-12-8-9-23-17(12)27/h12-16H,8-11H2,1-7H3,(H,23,27)(H,24,28)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyGOKYHBZSPACQGV-QXKUPLGCSA-N
MW452.55 g/mol
LogP0.91
Rot. Bonds6

About tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 171088155) has the molecular formula C22H36N4O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID171088155
Molecular FormulaC22H36N4O6
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Nametert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCON(C)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C22H36N4O6/c1-21(2,3)32-20(30)26-11-13-15(22(13,4)5)16(26)18(28)24-14(19(29)25(6)31-7)10-12-8-9-23-17(12)27/h12-16H,8-11H2,1-7H3,(H,23,27)(H,24,28)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyGOKYHBZSPACQGV-QXKUPLGCSA-N
XLogP0.91
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177280011
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170165831
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162695388
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166156666
tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170195521
(1R,2S,5S)-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166169891
(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 164575504
methyl (2S)-2-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-2-silylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 174093187
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157149
(1R,2S,5S)-3-[(2S)-2-hydroxy-2-methylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170638
tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate
CID 167425072
tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 175458562

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 171088155) is tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CON(C)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is GOKYHBZSPACQGV-QXKUPLGCSA-N. The full InChI is InChI=1S/C22H36N4O6/c1-21(2,3)32-20(30)26-11-13-15(22(13,4)5)16(26)18(28)24-14(19(29)25(6)31-7)10-12-8-9-23-17(12)27/h12-16H,8-11H2,1-7H3,(H,23,27)(H,24,28)/t12-,13-,14-,15-,16-/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 171088155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).