(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H57N5O7S — CID 25168692

About (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25168692) has the molecular formula C35H57N5O7S and a molecular weight of 691.94 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 25168692
• Molecular Formula: C35H57N5O7S
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.40
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C[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(=O)NC1CC1
• InChI: InChI=1S/C35H57N5O7S/c1-20-17-35(20,26(41)28(43)36-21-13-14-21)38-27(42)24-23-22(33(23,8)9)18-40(24)29(44)25(31(2,3)4)37-30(45)39-34(15-11-10-12-16-34)19-48(46,47)32(5,6)7/h20-25H,10-19H2,1-9H3,(H,36,43)(H,38,42)(H2,37,39,45)/t20-,22+,23+,24+,25-,35+/m1/s1
• InChIKey: UDYRAPSBDQWYBB-APFPDGCPSA-N
• XLogP: 2.84
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	2.84
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-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25168692) is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[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(=O)NC1CC1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UDYRAPSBDQWYBB-APFPDGCPSA-N. The full InChI is InChI=1S/C35H57N5O7S/c1-20-17-35(20,26(41)28(43)36-21-13-14-21)38-27(42)24-23-22(33(23,8)9)18-40(24)29(44)25(31(2,3)4)37-30(45)39-34(15-11-10-12-16-34)19-48(46,47)32(5,6)7/h20-25H,10-19H2,1-9H3,(H,36,43)(H,38,42)(H2,37,39,45)/t20-,22+,23+,24+,25-,35+/m1/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 691.94 g/mol, XLogP of 2.84, 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-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25168692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).