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

C26H43N3O6S — CID 58814862

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

methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58814862) has the molecular formula C26H43N3O6S and a molecular weight of 525.71 g/mol. Its IUPAC name is methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 58814862
• Molecular Formula: C26H43N3O6S
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.29
• IUPAC Name: methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C26H43N3O6S/c1-25(2)18-15-29(21(19(18)25)23(31)35-3)22(30)20(17-11-7-5-8-12-17)27-24(32)28-26(16-36(4,33)34)13-9-6-10-14-26/h17-21H,5-16H2,1-4H3,(H2,27,28,32)/t18?,19-,20-,21-/m0/s1
• InChIKey: JDUSCZSSKXEPRS-KTYMLHDXSA-N
• XLogP: 2.64
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]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-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58814862) is methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]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-(methylsulfonylmethyl)cyclohexyl]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-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C1CCCCC1)C2(C)C.

What is the InChIKey of methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is JDUSCZSSKXEPRS-KTYMLHDXSA-N. The full InChI is InChI=1S/C26H43N3O6S/c1-25(2)18-15-29(21(19(18)25)23(31)35-3)22(30)20(17-11-7-5-8-12-17)27-24(32)28-26(16-36(4,33)34)13-9-6-10-14-26/h17-21H,5-16H2,1-4H3,(H2,27,28,32)/t18?,19-,20-,21-/m0/s1.

What are the key properties of methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?

methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 525.71 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S)-3-[(2S)-2-cyclohexyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58814862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).