(3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate

C36H49F2N5O7 — CID 58845952

About (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate

(3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate (PubChem CID 58845952) has the molecular formula C36H49F2N5O7 and a molecular weight of 701.81 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
• PubChem CID: 58845952
• Molecular Formula: C36H49F2N5O7
• Molecular Weight: 701.81 g/mol
• Exact Mass: 701.36
• IUPAC Name: (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(C(=O)OCc2cc(F)cc(F)c2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C36H49F2N5O7/c1-34(2,3)28(41-33(49)42-36(11-7-6-8-12-36)32(48)50-18-20-13-21(37)16-22(38)14-20)31(47)43-17-23-25(35(23,4)5)26(43)30(46)40-24(15-19-9-10-19)27(44)29(39)45/h13-14,16,19,23-26,28H,6-12,15,17-18H2,1-5H3,(H2,39,45)(H,40,46)(H2,41,42,49)/t23-,24?,25-,26-,28+/m0/s1
• InChIKey: UMEVUDYXANLSEA-PNTAYTFWSA-N
• XLogP: 3.25
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.81
LogP ≤ 5	3.25
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 (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The IUPAC name of (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate (CID 58845952) is (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate.

What is the SMILES notation for (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The canonical SMILES for (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate is CC(C)(C)[C@H](NC(=O)NC1(C(=O)OCc2cc(F)cc(F)c2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The InChIKey is UMEVUDYXANLSEA-PNTAYTFWSA-N. The full InChI is InChI=1S/C36H49F2N5O7/c1-34(2,3)28(41-33(49)42-36(11-7-6-8-12-36)32(48)50-18-20-13-21(37)16-22(38)14-20)31(47)43-17-23-25(35(23,4)5)26(43)30(46)40-24(15-19-9-10-19)27(44)29(39)45/h13-14,16,19,23-26,28H,6-12,15,17-18H2,1-5H3,(H2,39,45)(H,40,46)(H2,41,42,49)/t23-,24?,25-,26-,28+/m0/s1.

What are the key properties of (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

(3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate has a molecular weight of 701.81 g/mol, XLogP of 3.25, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-difluorophenyl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58845952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).