1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

C28H37N3O6S — CID 54625976

About 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 54625976) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• PubChem CID: 54625976
• Molecular Formula: C28H37N3O6S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.24
• IUPAC Name: 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• SMILES: CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
• InChI: InChI=1S/C28H37N3O6S/c1-6-7-8-9-22-10-15-27-25(16-22)37-26(20(2)17-31(21(3)19-32)38(27,34)35)18-30(4)28(33)29-23-11-13-24(36-5)14-12-23/h10-16,20-21,26,32H,6-7,17-19H2,1-5H3,(H,29,33)/t20-,21-,26+/m1/s1
• InChIKey: PTUAROKZNUZPKY-YPCDYVTLSA-N
• XLogP: 3.78
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CID 54625976) is 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

What is the SMILES notation for 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The canonical SMILES for 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O.

What is the InChIKey of 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The InChIKey is PTUAROKZNUZPKY-YPCDYVTLSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-6-7-8-9-22-10-15-27-25(16-22)37-26(20(2)17-31(21(3)19-32)38(27,34)35)18-30(4)28(33)29-23-11-13-24(36-5)14-12-23/h10-16,20-21,26,32H,6-7,17-19H2,1-5H3,(H,29,33)/t20-,21-,26+/m1/s1.

What are the key properties of 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 543.69 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 54625976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).