(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H60N4O7S — CID 58751369

About (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58751369) has the molecular formula C36H60N4O7S and a molecular weight of 692.96 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58751369
• Molecular Formula: C36H60N4O7S
• Molecular Weight: 692.96 g/mol
• Exact Mass: 692.42
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCC[C@H](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)CC1CC1
• InChI: InChI=1S/C36H60N4O7S/c1-10-14-24(28(42)25(41)19-22-15-16-22)37-30(43)27-26-23(35(26,8)9)20-40(27)31(44)29(33(2,3)4)38-32(45)39-36(17-12-11-13-18-36)21-48(46,47)34(5,6)7/h22-24,26-27,29H,10-21H2,1-9H3,(H,37,43)(H2,38,39,45)/t23-,24-,26-,27-,29+/m0/s1
• InChIKey: LLINLQMYPQRCKR-INWNYEGYSA-N
• XLogP: 4.32
• TPSA: 158.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.96
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58751369) is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCC[C@H](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)CC1CC1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LLINLQMYPQRCKR-INWNYEGYSA-N. The full InChI is InChI=1S/C36H60N4O7S/c1-10-14-24(28(42)25(41)19-22-15-16-22)37-30(43)27-26-23(35(26,8)9)20-40(27)31(44)29(33(2,3)4)38-32(45)39-36(17-12-11-13-18-36)21-48(46,47)34(5,6)7/h22-24,26-27,29H,10-21H2,1-9H3,(H,37,43)(H2,38,39,45)/t23-,24-,26-,27-,29+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 692.96 g/mol, XLogP of 4.32, 13 rotatable bonds, 3 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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58751369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).