cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate

C32H46F3N5O7 — CID 11181437

About cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate

cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 11181437) has the molecular formula C32H46F3N5O7 and a molecular weight of 669.74 g/mol. Its IUPAC name is cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate
• PubChem CID: 11181437
• Molecular Formula: C32H46F3N5O7
• Molecular Weight: 669.74 g/mol
• Exact Mass: 669.33
• IUPAC Name: cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)OCC1CC1)C1(C(F)(F)F)CC1)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/C32H46F3N5O7/c1-29(2,3)22(38-28(46)39-23(27(45)47-14-16-8-9-16)31(10-11-31)32(33,34)35)26(44)40-13-17-19(30(17,4)5)20(40)25(43)37-18(12-15-6-7-15)21(41)24(36)42/h15-20,22-23H,6-14H2,1-5H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t17-,18?,19-,20-,22+,23+/m0/s1
• InChIKey: JFJSYIBHSFSUOJ-GUZHCVOMSA-N
• XLogP: 2.19
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.74
LogP ≤ 5	2.19
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 cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate?

The IUPAC name of cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate (CID 11181437) is cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate.

What is the SMILES notation for cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate?

The canonical SMILES for cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate is CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)OCC1CC1)C1(C(F)(F)F)CC1)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 cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate?

The InChIKey is JFJSYIBHSFSUOJ-GUZHCVOMSA-N. The full InChI is InChI=1S/C32H46F3N5O7/c1-29(2,3)22(38-28(46)39-23(27(45)47-14-16-8-9-16)31(10-11-31)32(33,34)35)26(44)40-13-17-19(30(17,4)5)20(40)25(43)37-18(12-15-6-7-15)21(41)24(36)42/h15-20,22-23H,6-14H2,1-5H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t17-,18?,19-,20-,22+,23+/m0/s1.

What are the key properties of cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate?

cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 669.74 g/mol, XLogP of 2.19, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2S)-2-[[(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]-2-[1-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 11181437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).