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

C30H45N3O5S — CID 134145925

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

3-cyclohexyl-1-[[(4R,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea (PubChem CID 134145925) has the molecular formula C30H45N3O5S and a molecular weight of 559.77 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[(4R,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-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)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
• PubChem CID: 134145925
• Molecular Formula: C30H45N3O5S
• Molecular Weight: 559.77 g/mol
• Exact Mass: 559.31
• IUPAC Name: 3-cyclohexyl-1-[[(4R,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-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#CC3CCCCC3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H45N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h16-18,22-24,26,28,34H,4-13,19-21H2,1-3H3,(H,31,35)/t22-,23+,28+/m1/s1
• InChIKey: WPODBCGBJYJLRG-IWHLBADBSA-N
• XLogP: 4.36
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.77
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-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)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CID 134145925) is 3-cyclohexyl-1-[[(4R,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-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)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-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)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-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#CC3CCCCC3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1.

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

The InChIKey is WPODBCGBJYJLRG-IWHLBADBSA-N. The full InChI is InChI=1S/C30H45N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h16-18,22-24,26,28,34H,4-13,19-21H2,1-3H3,(H,31,35)/t22-,23+,28+/m1/s1.

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

3-cyclohexyl-1-[[(4R,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea has a molecular weight of 559.77 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[[(4R,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea is sourced from PubChem (CID 134145925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).