N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide

C42H59N3O8S — CID 67061763

About N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide

N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide (PubChem CID 67061763) has the molecular formula C42H59N3O8S and a molecular weight of 766.01 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide
• PubChem CID: 67061763
• Molecular Formula: C42H59N3O8S
• Molecular Weight: 766.01 g/mol
• Exact Mass: 765.40
• IUPAC Name: N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](C[C@H](C)NC(C)=O)C[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21
• InChI: InChI=1S/C42H59N3O8S/c1-30-8-15-38(16-9-30)54(47,48)45-25-42(53-29-35-12-17-41-40(23-35)44(19-21-52-41)18-7-20-49-5)39(24-37(45)22-32(3)43-33(4)46)36-13-10-34(11-14-36)28-51-27-31(2)26-50-6/h8-17,23,31-32,37,39,42H,7,18-22,24-29H2,1-6H3,(H,43,46)/t31-,32-,37+,39+,42-/m0/s1
• InChIKey: GGNFUXJTRQJROU-BBRGPIHYSA-N
• XLogP: 6.08
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.01
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 N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide (CID 67061763) is N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](C[C@H](C)NC(C)=O)C[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21.

What is the InChIKey of N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide?

The InChIKey is GGNFUXJTRQJROU-BBRGPIHYSA-N. The full InChI is InChI=1S/C42H59N3O8S/c1-30-8-15-38(16-9-30)54(47,48)45-25-42(53-29-35-12-17-41-40(23-35)44(19-21-52-41)18-7-20-49-5)39(24-37(45)22-32(3)43-33(4)46)36-13-10-34(11-14-36)28-51-27-31(2)26-50-6/h8-17,23,31-32,37,39,42H,7,18-22,24-29H2,1-6H3,(H,43,46)/t31-,32-,37+,39+,42-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide?

N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide has a molecular weight of 766.01 g/mol, XLogP of 6.08, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-yl]acetamide is sourced from PubChem (CID 67061763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).