(1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H43N5O6S — CID 58769809

About (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58769809) has the molecular formula C29H43N5O6S and a molecular weight of 589.76 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58769809
• Molecular Formula: C29H43N5O6S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.29
• IUPAC Name: (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)NS(=O)(=O)c3ccccc3)CC1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C29H43N5O6S/c1-26(2,3)21(30-25(38)32-27(4,5)6)23(36)34-16-18-19(28(18,7)8)20(34)22(35)31-29(14-15-29)24(37)33-41(39,40)17-12-10-9-11-13-17/h9-13,18-21H,14-16H2,1-8H3,(H,31,35)(H,33,37)(H2,30,32,38)/t18-,19-,20-,21?/m0/s1
• InChIKey: RJTOIMWIJVREBP-AVJWEPTDSA-N
• XLogP: 2.14
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58769809) is (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)NS(=O)(=O)c3ccccc3)CC1)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RJTOIMWIJVREBP-AVJWEPTDSA-N. The full InChI is InChI=1S/C29H43N5O6S/c1-26(2,3)21(30-25(38)32-27(4,5)6)23(36)34-16-18-19(28(18,7)8)20(34)22(35)31-29(14-15-29)24(37)33-41(39,40)17-12-10-9-11-13-17/h9-13,18-21H,14-16H2,1-8H3,(H,31,35)(H,33,37)(H2,30,32,38)/t18-,19-,20-,21?/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 589.76 g/mol, XLogP of 2.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58769809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).