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

C37H49N3O7S — CID 68687695

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

(2S)-2-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-methylbutanamide (PubChem CID 68687695) has the molecular formula C37H49N3O7S and a molecular weight of 679.88 g/mol. Its IUPAC name is (2S)-2-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-methylbutanamide
• PubChem CID: 68687695
• Molecular Formula: C37H49N3O7S
• Molecular Weight: 679.88 g/mol
• Exact Mass: 679.33
• IUPAC Name: (2S)-2-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-methylbutanamide
• SMILES: CC[C@H](C(=O)NC)[C@H]1C[C@H](c2ccc(OC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H49N3O7S/c1-6-31(37(41)38-3)33-23-32(28-11-13-29(45-5)14-12-28)36(24-40(33)48(42,43)30-15-8-26(2)9-16-30)47-25-27-10-17-35-34(22-27)39(19-21-46-35)18-7-20-44-4/h8-17,22,31-33,36H,6-7,18-21,23-25H2,1-5H3,(H,38,41)/t31-,32+,33+,36-/m0/s1
• InChIKey: JLNGTXQCRWSBSF-LABVJWKOSA-N
• XLogP: 5.14
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.88
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-methylbutanamide (CID 68687695) is (2S)-2-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-methylbutanamide.

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

The canonical SMILES for (2S)-2-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-methylbutanamide is CC[C@H](C(=O)NC)[C@H]1C[C@H](c2ccc(OC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is JLNGTXQCRWSBSF-LABVJWKOSA-N. The full InChI is InChI=1S/C37H49N3O7S/c1-6-31(37(41)38-3)33-23-32(28-11-13-29(45-5)14-12-28)36(24-40(33)48(42,43)30-15-8-26(2)9-16-30)47-25-27-10-17-35-34(22-27)39(19-21-46-35)18-7-20-44-4/h8-17,22,31-33,36H,6-7,18-21,23-25H2,1-5H3,(H,38,41)/t31-,32+,33+,36-/m0/s1.

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

(2S)-2-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-methylbutanamide has a molecular weight of 679.88 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-methylbutanamide is sourced from PubChem (CID 68687695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).