ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate

C23H31N5O7S — CID 69144193

About ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate

ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate (PubChem CID 69144193) has the molecular formula C23H31N5O7S and a molecular weight of 521.60 g/mol. Its IUPAC name is ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate
• PubChem CID: 69144193
• Molecular Formula: C23H31N5O7S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.19
• IUPAC Name: ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate
• SMILES: CCCCS(=O)(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCC(=O)Nc1ncc[nH]1)O2)C(=O)OCC
• InChI: InChI=1S/C23H31N5O7S/c1-3-5-12-36(32,33)28-17(22(31)34-4-2)14-15-6-7-18-16(13-15)26-21(30)19(35-18)8-9-20(29)27-23-24-10-11-25-23/h6-7,10-11,13,17,19,28H,3-5,8-9,12,14H2,1-2H3,(H,26,30)(H2,24,25,27,29)/t17-,19+/m0/s1
• InChIKey: DWVXYHWCCGMQRZ-PKOBYXMFSA-N
• XLogP: 1.72
• TPSA: 168.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate?

The IUPAC name of ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate (CID 69144193) is ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate.

What is the SMILES notation for ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate?

The canonical SMILES for ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate is CCCCS(=O)(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCC(=O)Nc1ncc[nH]1)O2)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate?

The InChIKey is DWVXYHWCCGMQRZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H31N5O7S/c1-3-5-12-36(32,33)28-17(22(31)34-4-2)14-15-6-7-18-16(13-15)26-21(30)19(35-18)8-9-20(29)27-23-24-10-11-25-23/h6-7,10-11,13,17,19,28H,3-5,8-9,12,14H2,1-2H3,(H,26,30)(H2,24,25,27,29)/t17-,19+/m0/s1.

What are the key properties of ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate?

ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate has a molecular weight of 521.60 g/mol, XLogP of 1.72, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate is sourced from PubChem (CID 69144193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).