(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

C33H55N5O7S — CID 25168968

About (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

(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 (PubChem CID 25168968) has the molecular formula C33H55N5O7S and a molecular weight of 665.90 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 25168968
• Molecular Formula: C33H55N5O7S
• Molecular Weight: 665.90 g/mol
• Exact Mass: 665.38
• IUPAC Name: (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
• SMILES: CC[C@H]1C[C@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C33H55N5O7S/c1-10-19-16-33(19,24(39)25(34)40)36-26(41)22-21-20(31(21,8)9)17-38(22)27(42)23(29(2,3)4)35-28(43)37-32(14-12-11-13-15-32)18-46(44,45)30(5,6)7/h19-23H,10-18H2,1-9H3,(H2,34,40)(H,36,41)(H2,35,37,43)/t19-,20-,21-,22-,23-,33+/m0/s1
• InChIKey: KOVUHSJIGNAOCR-XXUQOHABSA-N
• XLogP: 2.44
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.90
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@H]1C[C@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of (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?

The InChIKey is KOVUHSJIGNAOCR-XXUQOHABSA-N. The full InChI is InChI=1S/C33H55N5O7S/c1-10-19-16-33(19,24(39)25(34)40)36-26(41)22-21-20(31(21,8)9)17-38(22)27(42)23(29(2,3)4)35-28(43)37-32(14-12-11-13-15-32)18-46(44,45)30(5,6)7/h19-23H,10-18H2,1-9H3,(H2,34,40)(H,36,41)(H2,35,37,43)/t19-,20-,21-,22-,23-,33+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 665.90 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 25168968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).