(3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid

C23H39N3O6 — CID 154547632

IUPAC(3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
SMILESCCC1(NC(=O)N[C@H](C(=O)N2C[C@@H]3OC(C)(C)O[C@@H]3[C@H]2C(=O)O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H39N3O6/c1-7-23(11-9-8-10-12-23)25-20(30)24-17(21(2,3)4)18(27)26-13-14-16(15(26)19(28)29)32-22(5,6)31-14/h14-17H,7-13H2,1-6H3,(H,28,29)(H2,24,25,30)/t14-,15-,16-,17+/m0/s1
InChIKeyBBJWDWBUIYJFMI-LUKYLMHMSA-N
MW453.58 g/mol
LogP2.63
Rot. Bonds5

About (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid

(3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid (PubChem CID 154547632) has the molecular formula C23H39N3O6 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
PubChem CID154547632
Molecular FormulaC23H39N3O6
Molecular Weight453.58 g/mol
Exact Mass453.28
IUPAC Name(3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
SMILESCCC1(NC(=O)N[C@H](C(=O)N2C[C@@H]3OC(C)(C)O[C@@H]3[C@H]2C(=O)O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H39N3O6/c1-7-23(11-9-8-10-12-23)25-20(30)24-17(21(2,3)4)18(27)26-13-14-16(15(26)19(28)29)32-22(5,6)31-14/h14-17H,7-13H2,1-6H3,(H,28,29)(H2,24,25,30)/t14-,15-,16-,17+/m0/s1
InChIKeyBBJWDWBUIYJFMI-LUKYLMHMSA-N
XLogP2.63
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid with MolForge

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Related Compounds

(3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate
CID 159184302
3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 75580295
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
(2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 59789474
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(hydroxymethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11548448
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(propylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58751018
1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea
CID 143101488
(1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25168968
(2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793675
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58751369
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766937
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59248007

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The IUPAC name of (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid (CID 154547632) is (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The canonical SMILES for (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid is CCC1(NC(=O)N[C@H](C(=O)N2C[C@@H]3OC(C)(C)O[C@@H]3[C@H]2C(=O)O)C(C)(C)C)CCCCC1.
What is the InChIKey of (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The InChIKey is BBJWDWBUIYJFMI-LUKYLMHMSA-N. The full InChI is InChI=1S/C23H39N3O6/c1-7-23(11-9-8-10-12-23)25-20(30)24-17(21(2,3)4)18(27)26-13-14-16(15(26)19(28)29)32-22(5,6)31-14/h14-17H,7-13H2,1-6H3,(H,28,29)(H2,24,25,30)/t14-,15-,16-,17+/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
(3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid has a molecular weight of 453.58 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid is sourced from PubChem (CID 154547632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).