(2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C28H37N3O4S — CID 54630955

About (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54630955) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54630955
• Molecular Formula: C28H37N3O4S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.25
• IUPAC Name: (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O
• InChI: InChI=1S/C28H37N3O4S/c1-21-17-31(22(2)20-32)36(33,34)28-13-12-24(11-10-23-7-4-5-8-23)15-26(28)35-27(21)19-30(3)18-25-9-6-14-29-16-25/h6,9,12-16,21-23,27,32H,4-5,7-8,17-20H2,1-3H3/t21-,22+,27+/m0/s1
• InChIKey: ZBCMBIAINYMLJZ-OREGWCPLSA-N
• XLogP: 3.52
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
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 (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54630955) is (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

What is the SMILES notation for (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The canonical SMILES for (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O.

What is the InChIKey of (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The InChIKey is ZBCMBIAINYMLJZ-OREGWCPLSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-21-17-31(22(2)20-32)36(33,34)28-13-12-24(11-10-23-7-4-5-8-23)15-26(28)35-27(21)19-30(3)18-25-9-6-14-29-16-25/h6,9,12-16,21-23,27,32H,4-5,7-8,17-20H2,1-3H3/t21-,22+,27+/m0/s1.

What are the key properties of (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

(2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 511.69 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54630955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).