3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

C32H40N4O7S — CID 54618514

About 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54618514) has the molecular formula C32H40N4O7S and a molecular weight of 624.76 g/mol. Its IUPAC name is 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
• PubChem CID: 54618514
• Molecular Formula: C32H40N4O7S
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.26
• IUPAC Name: 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
• SMILES: COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29+/m0/s1
• InChIKey: CBOPBGRHGQIOTR-IHMCZWCLSA-N
• XLogP: 4.00
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (CID 54618514) is 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide is COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide?

The InChIKey is CBOPBGRHGQIOTR-IHMCZWCLSA-N. The full InChI is InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29+/m0/s1.

What are the key properties of 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide?

3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 624.76 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54618514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).