(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H30F4N4O7S — CID 123297292

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123297292) has the molecular formula C26H30F4N4O7S and a molecular weight of 618.61 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123297292
• Molecular Formula: C26H30F4N4O7S
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.18
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(CCC(N)=O)C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C26H30F4N4O7S/c1-15(4-11-22(31)35)23(36)32-13-18-14-34(42(38,39)19-8-5-16(27)6-9-19)20-12-17(7-10-21(20)40-18)33-24(37)41-25(2,3)26(28,29)30/h5-10,12,15,18H,4,11,13-14H2,1-3H3,(H2,31,35)(H,32,36)(H,33,37)
• InChIKey: SOZXBJJGSHXCMN-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123297292) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(CCC(N)=O)C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is SOZXBJJGSHXCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N4O7S/c1-15(4-11-22(31)35)23(36)32-13-18-14-34(42(38,39)19-8-5-16(27)6-9-19)20-12-17(7-10-21(20)40-18)33-24(37)41-25(2,3)26(28,29)30/h5-10,12,15,18H,4,11,13-14H2,1-3H3,(H2,31,35)(H,32,36)(H,33,37).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 618.61 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123297292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).