(1R,2S,5S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H53F2N5O7 — CID 143358406

About (1R,2S,5S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143358406) has the molecular formula C33H53F2N5O7 and a molecular weight of 669.81 g/mol. Its IUPAC name is (1R,2S,5S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-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-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143358406
• Molecular Formula: C33H53F2N5O7
• Molecular Weight: 669.81 g/mol
• Exact Mass: 669.39
• IUPAC Name: (1R,2S,5S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)OC[C@](C=O)(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C33H53F2N5O7/c1-28(2,3)23(38-27(46)39-32(15-41,29(4,5)6)16-47-30(7,8)9)26(45)40-14-18-20(31(18,10)11)21(40)25(44)37-19(22(42)24(36)43)12-17-13-33(17,34)35/h15,17-21,23H,12-14,16H2,1-11H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t17?,18-,19?,20-,21-,23+,32-/m0/s1
• InChIKey: CJTVYGMLEGAVLT-MXENTYEMSA-N
• XLogP: 2.57
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.81
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-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-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143358406) is (1R,2S,5S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-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-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-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-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)OC[C@](C=O)(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CJTVYGMLEGAVLT-MXENTYEMSA-N. The full InChI is InChI=1S/C33H53F2N5O7/c1-28(2,3)23(38-27(46)39-32(15-41,29(4,5)6)16-47-30(7,8)9)26(45)40-14-18-20(31(18,10)11)21(40)25(44)37-19(22(42)24(36)43)12-17-13-33(17,34)35/h15,17-21,23H,12-14,16H2,1-11H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t17?,18-,19?,20-,21-,23+,32-/m0/s1.

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

(1R,2S,5S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 669.81 g/mol, XLogP of 2.57, 12 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-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[(2R)-2-formyl-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143358406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).