(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H49N5O7S — CID 58766956

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58766956) has the molecular formula C33H49N5O7S and a molecular weight of 659.85 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58766956
• Molecular Formula: C33H49N5O7S
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.34
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@@H](CS(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C33H49N5O7S/c1-18(2)23(17-46(44,45)20-11-9-8-10-12-20)36-31(43)37-27(32(3,4)5)30(42)38-16-21-24(33(21,6)7)25(38)29(41)35-22(15-19-13-14-19)26(39)28(34)40/h8-12,18-19,21-25,27H,13-17H2,1-7H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t21-,22?,23+,24-,25-,27+/m0/s1
• InChIKey: WDXLBSIHGIWOIU-QJAMBONQSA-N
• XLogP: 2.02
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	2.02
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)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58766956) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@@H](CS(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is WDXLBSIHGIWOIU-QJAMBONQSA-N. The full InChI is InChI=1S/C33H49N5O7S/c1-18(2)23(17-46(44,45)20-11-9-8-10-12-20)36-31(43)37-27(32(3,4)5)30(42)38-16-21-24(33(21,6)7)25(38)29(41)35-22(15-19-13-14-19)26(39)28(34)40/h8-12,18-19,21-25,27H,13-17H2,1-7H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t21-,22?,23+,24-,25-,27+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 659.85 g/mol, XLogP of 2.02, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(benzenesulfonyl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58766956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).