N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]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 67389174

About N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]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-[[(2R)-2-ethoxypropoxy]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 67389174) 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-[[(2R)-2-ethoxypropoxy]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-[[(2R)-2-ethoxypropoxy]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: 67389174
• Molecular Formula: C42H59N3O8S
• Molecular Weight: 766.01 g/mol
• Exact Mass: 765.40
• IUPAC Name: N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]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: CCO[C@H](C)COCc1ccc([C@H]2C[C@@H](C[C@H](C)NC(C)=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C42H59N3O8S/c1-7-51-32(4)27-50-28-34-11-14-36(15-12-34)39-25-37(23-31(3)43-33(5)46)45(54(47,48)38-16-9-30(2)10-17-38)26-42(39)53-29-35-13-18-41-40(24-35)44(20-22-52-41)19-8-21-49-6/h9-18,24,31-32,37,39,42H,7-8,19-23,25-29H2,1-6H3,(H,43,46)/t31-,32+,37+,39+,42-/m0/s1
• InChIKey: XXDNHUHRTILERS-SZHAUEBBSA-N
• XLogP: 6.22
• 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	6.22
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-[[(2R)-2-ethoxypropoxy]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-[[(2R)-2-ethoxypropoxy]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 67389174) is N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]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-[[(2R)-2-ethoxypropoxy]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-[[(2R)-2-ethoxypropoxy]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 CCO[C@H](C)COCc1ccc([C@H]2C[C@@H](C[C@H](C)NC(C)=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.

What is the InChIKey of N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]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 XXDNHUHRTILERS-SZHAUEBBSA-N. The full InChI is InChI=1S/C42H59N3O8S/c1-7-51-32(4)27-50-28-34-11-14-36(15-12-34)39-25-37(23-31(3)43-33(5)46)45(54(47,48)38-16-9-30(2)10-17-38)26-42(39)53-29-35-13-18-41-40(24-35)44(20-22-52-41)19-8-21-49-6/h9-18,24,31-32,37,39,42H,7-8,19-23,25-29H2,1-6H3,(H,43,46)/t31-,32+,37+,39+,42-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]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-[[(2R)-2-ethoxypropoxy]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 6.22, 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-[[(2R)-2-ethoxypropoxy]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 67389174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).