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

C29H35F2N3O5S — CID 54619161

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

1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea (PubChem CID 54619161) has the molecular formula C29H35F2N3O5S and a molecular weight of 575.68 g/mol. Its IUPAC name is 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea
• PubChem CID: 54619161
• Molecular Formula: C29H35F2N3O5S
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.23
• IUPAC Name: 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea
• SMILES: C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20-,27+/m0/s1
• InChIKey: CROBQSVNIOLQSN-OWOAZTCBSA-N
• XLogP: 4.44
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.44
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 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea?

The IUPAC name of 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea (CID 54619161) is 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea.

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

The canonical SMILES for 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1cc(F)ccc1F.

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

The InChIKey is CROBQSVNIOLQSN-OWOAZTCBSA-N. The full InChI is InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20-,27+/m0/s1.

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

1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea has a molecular weight of 575.68 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea is sourced from PubChem (CID 54619161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).