[2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C23H32N6O8S — CID 122616048

About [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122616048) has the molecular formula C23H32N6O8S and a molecular weight of 552.61 g/mol. Its IUPAC name is [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122616048
• Molecular Formula: C23H32N6O8S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.20
• IUPAC Name: [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CC(=O)NCC1CN(S(=O)(=O)c2cn(CCNC(=O)OC(C)(C)C)nc2C)c2cc(NC(=O)O)ccc2O1
• InChI: InChI=1S/C23H32N6O8S/c1-14-20(13-28(27-14)9-8-24-22(33)37-23(3,4)5)38(34,35)29-12-17(11-25-15(2)30)36-19-7-6-16(10-18(19)29)26-21(31)32/h6-7,10,13,17,26H,8-9,11-12H2,1-5H3,(H,24,33)(H,25,30)(H,31,32)
• InChIKey: HGDBIACNFIBIOB-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 181.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122616048) is [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC(=O)NCC1CN(S(=O)(=O)c2cn(CCNC(=O)OC(C)(C)C)nc2C)c2cc(NC(=O)O)ccc2O1.

What is the InChIKey of [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is HGDBIACNFIBIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O8S/c1-14-20(13-28(27-14)9-8-24-22(33)37-23(3,4)5)38(34,35)29-12-17(11-25-15(2)30)36-19-7-6-16(10-18(19)29)26-21(31)32/h6-7,10,13,17,26H,8-9,11-12H2,1-5H3,(H,24,33)(H,25,30)(H,31,32).

What are the key properties of [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 552.61 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(acetamidomethyl)-4-[3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122616048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).