methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C26H43N3O6S — CID 46203203

IUPACmethyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C26H43N3O6S/c1-24(2,3)20(21(30)29-15-16-18(25(16,4)5)19(29)22(31)35-6)27-23(32)28-26(12-8-7-9-13-26)17-11-10-14-36(17,33)34/h16-20H,7-15H2,1-6H3,(H2,27,28,32)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyFUKZHVOAWKFDLS-LJDSDSDDSA-N
MW525.71 g/mol
LogP2.64
Rot. Bonds5

About methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 46203203) has the molecular formula C26H43N3O6S and a molecular weight of 525.71 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID46203203
Molecular FormulaC26H43N3O6S
Molecular Weight525.71 g/mol
Exact Mass525.29
IUPAC Namemethyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C26H43N3O6S/c1-24(2,3)20(21(30)29-15-16-18(25(16,4)5)19(29)22(31)35-6)27-23(32)28-26(12-8-7-9-13-26)17-11-10-14-36(17,33)34/h16-20H,7-15H2,1-6H3,(H2,27,28,32)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyFUKZHVOAWKFDLS-LJDSDSDDSA-N
XLogP2.64
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.71
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11534904
(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672373
(1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885929
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
(1S,2S,5R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885923
(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(propylamino)hexan-3-yl]-3-[(2S)-2-[[4-(1,1-dioxothiolan-2-yl)oxan-4-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672772
methyl (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90083982
N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 123741808
(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672598
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672531
methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 88949904
(2R)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 24995807

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 46203203) is methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-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)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FUKZHVOAWKFDLS-LJDSDSDDSA-N. The full InChI is InChI=1S/C26H43N3O6S/c1-24(2,3)20(21(30)29-15-16-18(25(16,4)5)19(29)22(31)35-6)27-23(32)28-26(12-8-7-9-13-26)17-11-10-14-36(17,33)34/h16-20H,7-15H2,1-6H3,(H2,27,28,32)/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 525.71 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 46203203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).