3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide

C42H57N3O8S — CID 68653066

About 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide

3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 68653066) has the molecular formula C42H57N3O8S and a molecular weight of 764.00 g/mol. Its IUPAC name is 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
• PubChem CID: 68653066
• Molecular Formula: C42H57N3O8S
• Molecular Weight: 764.00 g/mol
• Exact Mass: 763.39
• IUPAC Name: 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](CC(C)(C)C(=O)NCC4CCCO4)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C42H57N3O8S/c1-30-9-16-36(17-10-30)54(47,48)45-28-40(53-29-31-11-18-39-38(24-31)44(20-23-52-39)19-7-21-49-4)37(32-12-14-34(50-5)15-13-32)25-33(45)26-42(2,3)41(46)43-27-35-8-6-22-51-35/h9-18,24,33,35,37,40H,6-8,19-23,25-29H2,1-5H3,(H,43,46)/t33-,35?,37+,40-/m0/s1
• InChIKey: IALLGRBRCAILNO-XSZGHFDJSA-N
• XLogP: 6.08
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.00
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

The IUPAC name of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide (CID 68653066) is 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](CC(C)(C)C(=O)NCC4CCCO4)C[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

The InChIKey is IALLGRBRCAILNO-XSZGHFDJSA-N. The full InChI is InChI=1S/C42H57N3O8S/c1-30-9-16-36(17-10-30)54(47,48)45-28-40(53-29-31-11-18-39-38(24-31)44(20-23-52-39)19-7-21-49-4)37(32-12-14-34(50-5)15-13-32)25-33(45)26-42(2,3)41(46)43-27-35-8-6-22-51-35/h9-18,24,33,35,37,40H,6-8,19-23,25-29H2,1-5H3,(H,43,46)/t33-,35?,37+,40-/m0/s1.

What are the key properties of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide?

3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 764.00 g/mol, XLogP of 6.08, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 68653066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).