methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C27H45N3O4 — CID 58815104

IUPACmethyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCCC1(NC(=O)N[C@H](C(=O)N2CC3[C@@H]([C@H]2C(=O)OC)C3(C)C)C2CCCCC2)CCCCC1
InChIInChI=1S/C27H45N3O4/c1-5-14-27(15-10-7-11-16-27)29-25(33)28-21(18-12-8-6-9-13-18)23(31)30-17-19-20(26(19,2)3)22(30)24(32)34-4/h18-22H,5-17H2,1-4H3,(H2,28,29,33)/t19?,20-,21-,22-/m0/s1
InChIKeyRFJHNXRWSQOULR-JTGDWONASA-N
MW475.67 g/mol
LogP4.39
Rot. Bonds7

About methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58815104) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58815104
Molecular FormulaC27H45N3O4
Molecular Weight475.67 g/mol
Exact Mass475.34
IUPAC Namemethyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCCC1(NC(=O)N[C@H](C(=O)N2CC3[C@@H]([C@H]2C(=O)OC)C3(C)C)C2CCCCC2)CCCCC1
InChIInChI=1S/C27H45N3O4/c1-5-14-27(15-10-7-11-16-27)29-25(33)28-21(18-12-8-6-9-13-18)23(31)30-17-19-20(26(19,2)3)22(30)24(32)34-4/h18-22H,5-17H2,1-4H3,(H2,28,29,33)/t19?,20-,21-,22-/m0/s1
InChIKeyRFJHNXRWSQOULR-JTGDWONASA-N
XLogP4.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58814862
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
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 90273898
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58846082
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766723
(2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25167621
(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766800
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
1-[[(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1S)-1-phenylethyl]-1-propylurea
CID 70901292
(2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143106044
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58846250
(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885462

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58815104) is methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is CCCC1(NC(=O)N[C@H](C(=O)N2CC3[C@@H]([C@H]2C(=O)OC)C3(C)C)C2CCCCC2)CCCCC1.
What is the InChIKey of methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is RFJHNXRWSQOULR-JTGDWONASA-N. The full InChI is InChI=1S/C27H45N3O4/c1-5-14-27(15-10-7-11-16-27)29-25(33)28-21(18-12-8-6-9-13-18)23(31)30-17-19-20(26(19,2)3)22(30)24(32)34-4/h18-22H,5-17H2,1-4H3,(H2,28,29,33)/t19?,20-,21-,22-/m0/s1.
What are the key properties of methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 475.67 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[(1-propylcyclohexyl)carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58815104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).