methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

C21H34N2O5 — CID 169194360

IUPACmethyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)CC1CCOCC1)C(C)C)C2(C)C
InChIInChI=1S/C21H34N2O5/c1-12(2)17(22-15(24)10-13-6-8-28-9-7-13)19(25)23-11-14-16(21(14,3)4)18(23)20(26)27-5/h12-14,16-18H,6-11H2,1-5H3,(H,22,24)/t14-,16-,17-,18-/m0/s1
InChIKeyKSEAXCXIVUBKFC-DKIMLUQUSA-N
MW394.51 g/mol
LogP1.60
Rot. Bonds6

About methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 169194360) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID169194360
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Namemethyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)CC1CCOCC1)C(C)C)C2(C)C
InChIInChI=1S/C21H34N2O5/c1-12(2)17(22-15(24)10-13-6-8-28-9-7-13)19(25)23-11-14-16(21(14,3)4)18(23)20(26)27-5/h12-14,16-18H,6-11H2,1-5H3,(H,22,24)/t14-,16-,17-,18-/m0/s1
InChIKeyKSEAXCXIVUBKFC-DKIMLUQUSA-N
XLogP1.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170165696
methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941
methyl (1R,2S,5S)-3-[(2S)-3-cyclopropyl-2-[[(3S)-oxolane-3-carbonyl]amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169193204
(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-(2-methylpropanoylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185947
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194373
methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 118703554
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58311058
methyl (1R,2S,5S)-3-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167482049

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 169194360) is methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)CC1CCOCC1)C(C)C)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is KSEAXCXIVUBKFC-DKIMLUQUSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-12(2)17(22-15(24)10-13-6-8-28-9-7-13)19(25)23-11-14-16(21(14,3)4)18(23)20(26)27-5/h12-14,16-18H,6-11H2,1-5H3,(H,22,24)/t14-,16-,17-,18-/m0/s1.
What are the key properties of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 169194360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).