3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea

C28H39N5O5S — CID 134153452

About 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea

3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea (PubChem CID 134153452) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
• PubChem CID: 134153452
• Molecular Formula: C28H39N5O5S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.27
• IUPAC Name: 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
• SMILES: C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cncn3C)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H39N5O5S/c1-20-16-33(21(2)18-34)39(36,37)27-13-11-22(10-12-24-15-29-19-32(24)4)14-25(27)38-26(20)17-31(3)28(35)30-23-8-6-5-7-9-23/h11,13-15,19-21,23,26,34H,5-9,16-18H2,1-4H3,(H,30,35)/t20-,21+,26+/m1/s1
• InChIKey: QZLHGHQJQRCNHM-SWYRRKHMSA-N
• XLogP: 2.56
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea?

The IUPAC name of 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CID 134153452) is 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea?

The canonical SMILES for 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cncn3C)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1.

What is the InChIKey of 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea?

The InChIKey is QZLHGHQJQRCNHM-SWYRRKHMSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-20-16-33(21(2)18-34)39(36,37)27-13-11-22(10-12-24-15-29-19-32(24)4)14-25(27)38-26(20)17-31(3)28(35)30-23-8-6-5-7-9-23/h11,13-15,19-21,23,26,34H,5-9,16-18H2,1-4H3,(H,30,35)/t20-,21+,26+/m1/s1.

What are the key properties of 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea?

3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea has a molecular weight of 557.72 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea is sourced from PubChem (CID 134153452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).