(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H61N5O7S — CID 59248030

About (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59248030) has the molecular formula C36H61N5O7S and a molecular weight of 707.98 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59248030
• Molecular Formula: C36H61N5O7S
• Molecular Weight: 707.98 g/mol
• Exact Mass: 707.43
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCNC(=O)C(=O)[C@@]1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC2([C@@H](C)S(=O)(=O)C(C)(C)C)CCCCC2)C(C)(C)C)C3(C)C)C[C@@H]1CC
• InChI: InChI=1S/C36H61N5O7S/c1-12-22-19-36(22,27(42)29(44)37-13-2)39-28(43)25-24-23(34(24,10)11)20-41(25)30(45)26(32(4,5)6)38-31(46)40-35(17-15-14-16-18-35)21(3)49(47,48)33(7,8)9/h21-26H,12-20H2,1-11H3,(H,37,44)(H,39,43)(H2,38,40,46)/t21-,22+,23+,24+,25+,26-,36-/m1/s1
• InChIKey: YBGIBFBHUHMZBL-LSDBDYGRSA-N
• XLogP: 3.48
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.98
LogP ≤ 5	3.48
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-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59248030) is (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCNC(=O)C(=O)[C@@]1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC2([C@@H](C)S(=O)(=O)C(C)(C)C)CCCCC2)C(C)(C)C)C3(C)C)C[C@@H]1CC.

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

The InChIKey is YBGIBFBHUHMZBL-LSDBDYGRSA-N. The full InChI is InChI=1S/C36H61N5O7S/c1-12-22-19-36(22,27(42)29(44)37-13-2)39-28(43)25-24-23(34(24,10)11)20-41(25)30(45)26(32(4,5)6)38-31(46)40-35(17-15-14-16-18-35)21(3)49(47,48)33(7,8)9/h21-26H,12-20H2,1-11H3,(H,37,44)(H,39,43)(H2,38,40,46)/t21-,22+,23+,24+,25+,26-,36-/m1/s1.

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

(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 707.98 g/mol, XLogP of 3.48, 11 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-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59248030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).