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

C26H42N2O5S — CID 171127020

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

(2R)-2-[(4S,5S)-8-cyclopentyl-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 171127020) has the molecular formula C26H42N2O5S and a molecular weight of 494.70 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-8-cyclopentyl-4-methyl-5-[[methyl(oxan-4-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-cyclopentyl-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 171127020
• Molecular Formula: C26H42N2O5S
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.28
• IUPAC Name: (2R)-2-[(4S,5S)-8-cyclopentyl-4-methyl-5-[[methyl(oxan-4-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)CC2CCOCC2)Oc2cc(C3CCCC3)ccc2S1(=O)=O
• InChI: InChI=1S/C26H42N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h8-9,14,19-22,25,29H,4-7,10-13,15-18H2,1-3H3/t19-,20+,25+/m0/s1
• InChIKey: IMYJIJPLIWLGRV-WZOHSFFVSA-N
• XLogP: 3.47
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-8-cyclopentyl-4-methyl-5-[[methyl(oxan-4-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-cyclopentyl-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 171127020) is (2R)-2-[(4S,5S)-8-cyclopentyl-4-methyl-5-[[methyl(oxan-4-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-cyclopentyl-4-methyl-5-[[methyl(oxan-4-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-cyclopentyl-4-methyl-5-[[methyl(oxan-4-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)CC2CCOCC2)Oc2cc(C3CCCC3)ccc2S1(=O)=O.

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

The InChIKey is IMYJIJPLIWLGRV-WZOHSFFVSA-N. The full InChI is InChI=1S/C26H42N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h8-9,14,19-22,25,29H,4-7,10-13,15-18H2,1-3H3/t19-,20+,25+/m0/s1.

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

(2R)-2-[(4S,5S)-8-cyclopentyl-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 494.70 g/mol, XLogP of 3.47, 7 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-cyclopentyl-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 171127020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).