tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C34H54F3N5O7 — CID 58766690

About tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 58766690) has the molecular formula C34H54F3N5O7 and a molecular weight of 701.83 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 58766690
• Molecular Formula: C34H54F3N5O7
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.40
• IUPAC Name: tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C34H54F3N5O7/c1-13-16-38-26(45)22(43)19(14-15-34(35,36)37)39-25(44)21-20-18(33(20,11)12)17-42(21)27(46)23(30(2,3)4)40-29(48)41-24(31(5,6)7)28(47)49-32(8,9)10/h13,18-21,23-24H,1,14-17H2,2-12H3,(H,38,45)(H,39,44)(H2,40,41,48)/t18-,19?,20-,21-,23+,24?/m0/s1
• InChIKey: ZTWNJPPEBPXGFE-UBHOPNPHSA-N
• XLogP: 3.64
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 58766690) is tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is ZTWNJPPEBPXGFE-UBHOPNPHSA-N. The full InChI is InChI=1S/C34H54F3N5O7/c1-13-16-38-26(45)22(43)19(14-15-34(35,36)37)39-25(44)21-20-18(33(20,11)12)17-42(21)27(46)23(30(2,3)4)40-29(48)41-24(31(5,6)7)28(47)49-32(8,9)10/h13,18-21,23-24H,1,14-17H2,2-12H3,(H,38,45)(H,39,44)(H2,40,41,48)/t18-,19?,20-,21-,23+,24?/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 701.83 g/mol, XLogP of 3.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 58766690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).