N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide

C27H35N3O5S — CID 134420011

About N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide

N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide (PubChem CID 134420011) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide
• PubChem CID: 134420011
• Molecular Formula: C27H35N3O5S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide
• SMILES: CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN(CCO)S2(=O)=O
• InChI: InChI=1S/C27H35N3O5S/c1-20(2)7-5-8-22-10-11-26-24(15-22)35-25(21(3)18-30(13-14-31)36(26,33)34)19-29(4)27(32)16-23-9-6-12-28-17-23/h6,9-12,15,17,20-21,25,31H,7,13-14,16,18-19H2,1-4H3/t21-,25+/m1/s1
• InChIKey: KGBWVRFFCHGAMG-BWKNWUBXSA-N
• XLogP: 2.56
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	2.56
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 N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide?

The IUPAC name of N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide (CID 134420011) is N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide.

What is the SMILES notation for N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide?

The canonical SMILES for N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide is CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN(CCO)S2(=O)=O.

What is the InChIKey of N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide?

The InChIKey is KGBWVRFFCHGAMG-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-20(2)7-5-8-22-10-11-26-24(15-22)35-25(21(3)18-30(13-14-31)36(26,33)34)19-29(4)27(32)16-23-9-6-12-28-17-23/h6,9-12,15,17,20-21,25,31H,7,13-14,16,18-19H2,1-4H3/t21-,25+/m1/s1.

What are the key properties of N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide?

N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide has a molecular weight of 513.66 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R,5R)-2-(2-hydroxyethyl)-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 134420011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).