tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane

C37H50F2N6O6 — CID 158775517

About tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane

tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane (PubChem CID 158775517) has the molecular formula C37H50F2N6O6 and a molecular weight of 712.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
• PubChem CID: 158775517
• Molecular Formula: C37H50F2N6O6
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.38
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
• SMILES: C.CC1CCN(C(=O)C(c2ccc(F)cc2F)n2cnc(NC(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)CC1
• InChI: InChI=1S/C36H46F2N6O6.CH4/c1-23-14-16-43(17-15-23)32(46)30(26-13-12-25(37)18-27(26)38)44-19-29(39-22-44)41-31(45)28(21-49-20-24-10-8-7-9-11-24)40-33(47)36(5,6)42-34(48)50-35(2,3)4;/h7-13,18-19,22-23,28,30H,14-17,20-21H2,1-6H3,(H,40,47)(H,41,45)(H,42,48);1H4/t28-,30?;/m1./s1
• InChIKey: IQKSKMVJXRYHFC-XOZVNLQDSA-N
• XLogP: 5.59
• TPSA: 143.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane (CID 158775517) is tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane is C.CC1CCN(C(=O)C(c2ccc(F)cc2F)n2cnc(NC(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)CC1.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

The InChIKey is IQKSKMVJXRYHFC-XOZVNLQDSA-N. The full InChI is InChI=1S/C36H46F2N6O6.CH4/c1-23-14-16-43(17-15-23)32(46)30(26-13-12-25(37)18-27(26)38)44-19-29(39-22-44)41-31(45)28(21-49-20-24-10-8-7-9-11-24)40-33(47)36(5,6)42-34(48)50-35(2,3)4;/h7-13,18-19,22-23,28,30H,14-17,20-21H2,1-6H3,(H,40,47)(H,41,45)(H,42,48);1H4/t28-,30?;/m1./s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane has a molecular weight of 712.84 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane is sourced from PubChem (CID 158775517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).