3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide

C31H38N4O7S — CID 54624652

About 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide

3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54624652) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
• PubChem CID: 54624652
• Molecular Formula: C31H38N4O7S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.25
• IUPAC Name: 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
• SMILES: COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4cccc(C(=O)N(C)C)c4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)c1
• InChI: InChI=1S/C31H38N4O7S/c1-20-17-35(21(2)19-36)31(38)27-14-24(22-9-7-10-23(13-22)30(37)33(3)4)16-32-29(27)42-28(20)18-34(5)43(39,40)26-12-8-11-25(15-26)41-6/h7-16,20-21,28,36H,17-19H2,1-6H3/t20-,21-,28+/m1/s1
• InChIKey: YSROSNPKKVBVLL-CJYOKPGZSA-N
• XLogP: 3.00
• TPSA: 129.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide (CID 54624652) is 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide is COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4cccc(C(=O)N(C)C)c4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)c1.

What is the InChIKey of 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide?

The InChIKey is YSROSNPKKVBVLL-CJYOKPGZSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-20-17-35(21(2)19-36)31(38)27-14-24(22-9-7-10-23(13-22)30(37)33(3)4)16-32-29(27)42-28(20)18-34(5)43(39,40)26-12-8-11-25(15-26)41-6/h7-16,20-21,28,36H,17-19H2,1-6H3/t20-,21-,28+/m1/s1.

What are the key properties of 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide?

3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 610.73 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54624652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).