(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)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

C35H59N5O7S — CID 59248007

About (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)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-(tert-butylsulfonylmethyl)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 59248007) has the molecular formula C35H59N5O7S and a molecular weight of 693.95 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)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-(tert-butylsulfonylmethyl)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: 59248007
• Molecular Formula: C35H59N5O7S
• Molecular Weight: 693.95 g/mol
• Exact Mass: 693.41
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)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(CS(=O)(=O)C(C)(C)C)CCCCC2)C(C)(C)C)C3(C)C)C[C@@H]1CC
• InChI: InChI=1S/C35H59N5O7S/c1-11-21-18-35(21,26(41)28(43)36-12-2)38-27(42)24-23-22(33(23,9)10)19-40(24)29(44)25(31(3,4)5)37-30(45)39-34(16-14-13-15-17-34)20-48(46,47)32(6,7)8/h21-25H,11-20H2,1-10H3,(H,36,43)(H,38,42)(H2,37,39,45)/t21-,22-,23-,24-,25+,35+/m0/s1
• InChIKey: LTMAYTNTCITUAD-IXEWDKFOSA-N
• XLogP: 3.09
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.95
LogP ≤ 5	3.09
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-[(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-(tert-butylsulfonylmethyl)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 59248007) is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)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-(tert-butylsulfonylmethyl)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-(tert-butylsulfonylmethyl)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(CS(=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-(tert-butylsulfonylmethyl)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 LTMAYTNTCITUAD-IXEWDKFOSA-N. The full InChI is InChI=1S/C35H59N5O7S/c1-11-21-18-35(21,26(41)28(43)36-12-2)38-27(42)24-23-22(33(23,9)10)19-40(24)29(44)25(31(3,4)5)37-30(45)39-34(16-14-13-15-17-34)20-48(46,47)32(6,7)8/h21-25H,11-20H2,1-10H3,(H,36,43)(H,38,42)(H2,37,39,45)/t21-,22-,23-,24-,25+,35+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)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-(tert-butylsulfonylmethyl)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 693.95 g/mol, XLogP of 3.09, 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-(tert-butylsulfonylmethyl)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 59248007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).