tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C24H35BrFN7O5S — CID 86680139

About tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 86680139) has the molecular formula C24H35BrFN7O5S and a molecular weight of 632.56 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 86680139
• Molecular Formula: C24H35BrFN7O5S
• Molecular Weight: 632.56 g/mol
• Exact Mass: 631.16
• IUPAC Name: tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: Cn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C24H35BrFN7O5S/c1-23(2,3)37-21(35)29-14-9-11-33(10-8-13(14)26)19-15(12-27-32(19)7)28-17(34)16-18(39-20(25)30-16)31-22(36)38-24(4,5)6/h12-14H,8-11H2,1-7H3,(H,28,34)(H,29,35)(H,31,36)/t13-,14-/m1/s1
• InChIKey: AWPVRNLGXPXPGO-ZIAGYGMSSA-N
• XLogP: 5.07
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 86680139) is tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is Cn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is AWPVRNLGXPXPGO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C24H35BrFN7O5S/c1-23(2,3)37-21(35)29-14-9-11-33(10-8-13(14)26)19-15(12-27-32(19)7)28-17(34)16-18(39-20(25)30-16)31-22(36)38-24(4,5)6/h12-14H,8-11H2,1-7H3,(H,28,34)(H,29,35)(H,31,36)/t13-,14-/m1/s1.

What are the key properties of tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 632.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 86680139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).