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

C36H53N5O7S — CID 58766534

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

(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58766534) has the molecular formula C36H53N5O7S and a molecular weight of 699.91 g/mol. Its IUPAC name is (1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58766534
• Molecular Formula: C36H53N5O7S
• Molecular Weight: 699.91 g/mol
• Exact Mass: 699.37
• IUPAC Name: (1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(CCS(=O)(=O)c2ccccc2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C36H53N5O7S/c1-34(2,3)29(39-33(46)40-36(16-10-7-11-17-36)18-19-49(47,48)23-12-8-6-9-13-23)32(45)41-21-24-26(35(24,4)5)27(41)31(44)38-25(20-22-14-15-22)28(42)30(37)43/h6,8-9,12-13,22,24-27,29H,7,10-11,14-21H2,1-5H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t24?,25?,26-,27-,29+/m0/s1
• InChIKey: YTTZKQHGWAJEKE-QEOORQMDSA-N
• XLogP: 3.09
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.91
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)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58766534) is (1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CCS(=O)(=O)c2ccccc2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C.

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

The InChIKey is YTTZKQHGWAJEKE-QEOORQMDSA-N. The full InChI is InChI=1S/C36H53N5O7S/c1-34(2,3)29(39-33(46)40-36(16-10-7-11-17-36)18-19-49(47,48)23-12-8-6-9-13-23)32(45)41-21-24-26(35(24,4)5)27(41)31(44)38-25(20-22-14-15-22)28(42)30(37)43/h6,8-9,12-13,22,24-27,29H,7,10-11,14-21H2,1-5H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t24?,25?,26-,27-,29+/m0/s1.

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

(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 699.91 g/mol, XLogP of 3.09, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58766534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).