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

C28H35N3O7S — CID 54630868

About 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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 54630868) has the molecular formula C28H35N3O7S and a molecular weight of 557.67 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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: 54630868
• Molecular Formula: C28H35N3O7S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.22
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H35N3O7S/c1-18-14-31(19(2)16-32)39(34,35)27-11-8-21(20-6-4-5-7-20)12-25(27)38-26(18)15-30(3)28(33)29-22-9-10-23-24(13-22)37-17-36-23/h6,8-13,18-19,26,32H,4-5,7,14-17H2,1-3H3,(H,29,33)/t18-,19-,26+/m0/s1
• InChIKey: ZQGHOFWATRLGGS-LZJCXSABSA-N
• XLogP: 3.92
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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 54630868) is 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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 ZQGHOFWATRLGGS-LZJCXSABSA-N. The full InChI is InChI=1S/C28H35N3O7S/c1-18-14-31(19(2)16-32)39(34,35)27-11-8-21(20-6-4-5-7-20)12-25(27)38-26(18)15-30(3)28(33)29-22-9-10-23-24(13-22)37-17-36-23/h6,8-13,18-19,26,32H,4-5,7,14-17H2,1-3H3,(H,29,33)/t18-,19-,26+/m0/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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 557.67 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(cyclopenten-1-yl)-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 54630868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).