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

C29H36FN3O6S — CID 54621130

About 3-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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 54621130) has the molecular formula C29H36FN3O6S and a molecular weight of 573.69 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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: 54621130
• Molecular Formula: C29H36FN3O6S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.23
• IUPAC Name: 3-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H36FN3O6S/c1-20-17-33(21(2)19-34)40(37,38)27-11-6-22(12-15-29(36)13-4-5-14-29)16-25(27)39-26(20)18-32(3)28(35)31-24-9-7-23(30)8-10-24/h6-11,16,20-21,26,34,36H,4-5,13-14,17-19H2,1-3H3,(H,31,35)/t20-,21-,26-/m0/s1
• InChIKey: VKNIOIDXUYQURP-WOVHNISZSA-N
• XLogP: 3.41
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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 54621130) is 3-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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 VKNIOIDXUYQURP-WOVHNISZSA-N. The full InChI is InChI=1S/C29H36FN3O6S/c1-20-17-33(21(2)19-34)40(37,38)27-11-6-22(12-15-29(36)13-4-5-14-29)16-25(27)39-26(20)18-32(3)28(35)31-24-9-7-23(30)8-10-24/h6-11,16,20-21,26,34,36H,4-5,13-14,17-19H2,1-3H3,(H,31,35)/t20-,21-,26-/m0/s1.

What are the key properties of 3-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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 573.69 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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 54621130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).