tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate

C28H36F2N6O5 — CID 163292101

About tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate

tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate (PubChem CID 163292101) has the molecular formula C28H36F2N6O5 and a molecular weight of 574.63 g/mol. Its IUPAC name is tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate
• PubChem CID: 163292101
• Molecular Formula: C28H36F2N6O5
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.27
• IUPAC Name: tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate
• SMILES: CC(C)n1nc(-c2cc(F)c(CC(=O)Nc3cc(CC(C)(C)C)no3)c(F)c2)c(C(N)=O)c1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H36F2N6O5/c1-14(2)36-25(33-26(39)40-28(6,7)8)22(24(31)38)23(34-36)15-9-18(29)17(19(30)10-15)12-20(37)32-21-11-16(35-41-21)13-27(3,4)5/h9-11,14H,12-13H2,1-8H3,(H2,31,38)(H,32,37)(H,33,39)
• InChIKey: ONOLTWUGCKHOIG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 154.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate (CID 163292101) is tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate is CC(C)n1nc(-c2cc(F)c(CC(=O)Nc3cc(CC(C)(C)C)no3)c(F)c2)c(C(N)=O)c1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate?

The InChIKey is ONOLTWUGCKHOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O5/c1-14(2)36-25(33-26(39)40-28(6,7)8)22(24(31)38)23(34-36)15-9-18(29)17(19(30)10-15)12-20(37)32-21-11-16(35-41-21)13-27(3,4)5/h9-11,14H,12-13H2,1-8H3,(H2,31,38)(H,32,37)(H,33,39).

What are the key properties of tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate?

tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate has a molecular weight of 574.63 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate is sourced from PubChem (CID 163292101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).