tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H37F2N5O10 — CID 67222124

About tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 67222124) has the molecular formula C32H37F2N5O10 and a molecular weight of 689.67 g/mol. Its IUPAC name is tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 67222124
• Molecular Formula: C32H37F2N5O10
• Molecular Weight: 689.67 g/mol
• Exact Mass: 689.25
• IUPAC Name: tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cc(NC(=O)C(O)C2OCCN(c3cccc(C(N)=O)c3OC(F)F)C2=O)ccc1C#N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H37F2N5O10/c1-31(2,3)48-29(44)39(30(45)49-32(4,5)6)16-18-14-19(11-10-17(18)15-35)37-26(42)22(40)24-27(43)38(12-13-46-24)21-9-7-8-20(25(36)41)23(21)47-28(33)34/h7-11,14,22,24,28,40H,12-13,16H2,1-6H3,(H2,36,41)(H,37,42)
• InChIKey: ZHMYGTNHJKTWPU-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 210.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.67
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 67222124) is tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(NC(=O)C(O)C2OCCN(c3cccc(C(N)=O)c3OC(F)F)C2=O)ccc1C#N)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is ZHMYGTNHJKTWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O10/c1-31(2,3)48-29(44)39(30(45)49-32(4,5)6)16-18-14-19(11-10-17(18)15-35)37-26(42)22(40)24-27(43)38(12-13-46-24)21-9-7-8-20(25(36)41)23(21)47-28(33)34/h7-11,14,22,24,28,40H,12-13,16H2,1-6H3,(H2,36,41)(H,37,42).

What are the key properties of tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 689.67 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 67222124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).