[2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

C37H58F3N6O6+ — CID 143105039

About [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

[2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 143105039) has the molecular formula C37H58F3N6O6+ and a molecular weight of 739.90 g/mol. Its IUPAC name is [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 143105039
• Molecular Formula: C37H58F3N6O6+
• Molecular Weight: 739.90 g/mol
• Exact Mass: 739.44
• IUPAC Name: [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: C=CCNC(=O)[C+](C=C)C(CCC(F)(F)F)NC(=O)C1[C@@H]2C(CN1C(=O)C(NC(=O)NC(COC(=O)NCC)C(C)(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C37H57F3N6O6/c1-9-19-42-30(47)23(10-2)25(17-18-37(38,39)40)43-31(48)29-27-24(36(27,7)8)20-46(29)32(49)28(22-15-13-12-14-16-22)45-33(50)44-26(35(4,5)6)21-52-34(51)41-11-3/h9-10,22,24-29H,1-2,11-21H2,3-8H3,(H4-,41,42,43,44,45,47,48,50,51)/p+1/t24?,25?,26?,27-,28?,29?/m0/s1
• InChIKey: STHRGTJEHCZTRI-SEPBNOSFSA-O
• XLogP: 4.77
• TPSA: 157.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.90
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 143105039) is [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

What is the SMILES notation for [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The canonical SMILES for [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is C=CCNC(=O)[C+](C=C)C(CCC(F)(F)F)NC(=O)C1[C@@H]2C(CN1C(=O)C(NC(=O)NC(COC(=O)NCC)C(C)(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The InChIKey is STHRGTJEHCZTRI-SEPBNOSFSA-O. The full InChI is InChI=1S/C37H57F3N6O6/c1-9-19-42-30(47)23(10-2)25(17-18-37(38,39)40)43-31(48)29-27-24(36(27,7)8)20-46(29)32(49)28(22-15-13-12-14-16-22)45-33(50)44-26(35(4,5)6)21-52-34(51)41-11-3/h9-10,22,24-29H,1-2,11-21H2,3-8H3,(H4-,41,42,43,44,45,47,48,50,51)/p+1/t24?,25?,26?,27-,28?,29?/m0/s1.

What are the key properties of [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

[2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 739.90 g/mol, XLogP of 4.77, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-cyclohexyl-2-[(1R)-6,6-dimethyl-2-[[7,7,7-trifluoro-3-(prop-2-enylcarbamoyl)hept-1-en-4-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 143105039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).