(1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H37N3O4 — CID 163991529

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1ccc(OCC(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCC(C)(C)CC2=O)C3(C)C)cc1
InChIInChI=1S/C28H37N3O4/c1-17-6-8-20(9-7-17)35-16-23(33)31-15-21-24(28(21,4)5)25(31)26(34)30-19(14-29)12-18-10-11-27(2,3)13-22(18)32/h6-9,18-19,21,24-25H,10-13,15-16H2,1-5H3,(H,30,34)/t18-,19-,21-,24-,25-/m0/s1
InChIKeyUBASCCBOBVRLPT-BFUNFQTRSA-N
MW479.62 g/mol
LogP3.65
Rot. Bonds7

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163991529) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID163991529
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1ccc(OCC(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCC(C)(C)CC2=O)C3(C)C)cc1
InChIInChI=1S/C28H37N3O4/c1-17-6-8-20(9-7-17)35-16-23(33)31-15-21-24(28(21,4)5)25(31)26(34)30-19(14-29)12-18-10-11-27(2,3)13-22(18)32/h6-9,18-19,21,24-25H,10-13,15-16H2,1-5H3,(H,30,34)/t18-,19-,21-,24-,25-/m0/s1
InChIKeyUBASCCBOBVRLPT-BFUNFQTRSA-N
XLogP3.65
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[2-(4-fluorophenoxy)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171530314
(1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167229617
(3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167682648
(1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167430397
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclopropyl-2-(2-methylpropanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157023
[1-[(2S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 167065163
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162682080
(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163739110
(1R,2S,5S)-3-[2-(3-fluoro-4-methoxyphenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171346460
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166149079
(1S,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3,3-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631565
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164701777

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163991529) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1ccc(OCC(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCC(C)(C)CC2=O)C3(C)C)cc1.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UBASCCBOBVRLPT-BFUNFQTRSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-17-6-8-20(9-7-17)35-16-23(33)31-15-21-24(28(21,4)5)25(31)26(34)30-19(14-29)12-18-10-11-27(2,3)13-22(18)32/h6-9,18-19,21,24-25H,10-13,15-16H2,1-5H3,(H,30,34)/t18-,19-,21-,24-,25-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163991529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).