N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide

C43H59N3O8S — CID 69128415

About N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide

N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide (PubChem CID 69128415) has the molecular formula C43H59N3O8S and a molecular weight of 778.02 g/mol. Its IUPAC name is N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide
• PubChem CID: 69128415
• Molecular Formula: C43H59N3O8S
• Molecular Weight: 778.02 g/mol
• Exact Mass: 777.40
• IUPAC Name: N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C(CCNC(=O)C(C)(C)C4CCOCC4)CC3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C43H59N3O8S/c1-31-7-14-37(15-8-31)55(48,49)46-29-41(54-30-32-9-16-40-39(27-32)45(22-26-53-40)21-6-23-50-4)38(33-10-12-36(51-5)13-11-33)28-35(46)17-20-44-42(47)43(2,3)34-18-24-52-25-19-34/h7-16,27,34-35,38,41H,6,17-26,28-30H2,1-5H3,(H,44,47)/t35?,38?,41-/m0/s1
• InChIKey: SRRRMQVMEJCIOQ-KNQDYKOYSA-N
• XLogP: 6.33
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.02
LogP ≤ 5	6.33
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-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide?

The IUPAC name of N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide (CID 69128415) is N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide.

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

The canonical SMILES for N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C(CCNC(=O)C(C)(C)C4CCOCC4)CC3c3ccc(OC)cc3)cc21.

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

The InChIKey is SRRRMQVMEJCIOQ-KNQDYKOYSA-N. The full InChI is InChI=1S/C43H59N3O8S/c1-31-7-14-37(15-8-31)55(48,49)46-29-41(54-30-32-9-16-40-39(27-32)45(22-26-53-40)21-6-23-50-4)38(33-10-12-36(51-5)13-11-33)28-35(46)17-20-44-42(47)43(2,3)34-18-24-52-25-19-34/h7-16,27,34-35,38,41H,6,17-26,28-30H2,1-5H3,(H,44,47)/t35?,38?,41-/m0/s1.

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

N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide has a molecular weight of 778.02 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-2-methyl-2-(oxan-4-yl)propanamide is sourced from PubChem (CID 69128415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).