tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate

C38H57F2N5O6 — CID 59833061

About tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate (PubChem CID 59833061) has the molecular formula C38H57F2N5O6 and a molecular weight of 717.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 59833061
• Molecular Formula: C38H57F2N5O6
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.43
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1)C2(C)C)C1CCCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H57F2N5O6/c1-22(2)29(35(49)51-37(3,4)5)43-36(50)44-30(24-16-12-9-13-17-24)34(48)45-21-25-28(38(25,6)7)31(45)33(47)42-26(20-27(39)40)32(46)41-19-18-23-14-10-8-11-15-23/h8,10-11,14-15,22,24-31H,9,12-13,16-21H2,1-7H3,(H,41,46)(H,42,47)(H2,43,44,50)/t25?,26-,28?,29-,30-,31-/m0/s1
• InChIKey: GCMDOUBRKFCCQC-OSVLWQMESA-N
• XLogP: 4.58
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate (CID 59833061) is tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1)C2(C)C)C1CCCCC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate?

The InChIKey is GCMDOUBRKFCCQC-OSVLWQMESA-N. The full InChI is InChI=1S/C38H57F2N5O6/c1-22(2)29(35(49)51-37(3,4)5)43-36(50)44-30(24-16-12-9-13-17-24)34(48)45-21-25-28(38(25,6)7)31(45)33(47)42-26(20-27(39)40)32(46)41-19-18-23-14-10-8-11-15-23/h8,10-11,14-15,22,24-31H,9,12-13,16-21H2,1-7H3,(H,41,46)(H,42,47)(H2,43,44,50)/t25?,26-,28?,29-,30-,31-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate?

tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate has a molecular weight of 717.90 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 59833061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).