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

C25H38N2O4S — CID 54622581

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

(2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54622581) has the molecular formula C25H38N2O4S and a molecular weight of 462.66 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54622581
• Molecular Formula: C25H38N2O4S
• Molecular Weight: 462.66 g/mol
• Exact Mass: 462.26
• IUPAC Name: (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
• InChI: InChI=1S/C25H38N2O4S/c1-18(2)7-6-8-21-11-12-25-23(13-21)31-24(16-26(5)15-22-9-10-22)19(3)14-27(20(4)17-28)32(25,29)30/h11-13,18-20,22,24,28H,7,9-10,14-17H2,1-5H3/t19-,20-,24-/m0/s1
• InChIKey: IUWPBAIFQYAJTR-SKPFHBQLSA-N
• XLogP: 3.19
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
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 (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54622581) is (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

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

The canonical SMILES for (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O.

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

The InChIKey is IUWPBAIFQYAJTR-SKPFHBQLSA-N. The full InChI is InChI=1S/C25H38N2O4S/c1-18(2)7-6-8-21-11-12-25-23(13-21)31-24(16-26(5)15-22-9-10-22)19(3)14-27(20(4)17-28)32(25,29)30/h11-13,18-20,22,24,28H,7,9-10,14-17H2,1-5H3/t19-,20-,24-/m0/s1.

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

(2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 462.66 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54622581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).