1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol

C40H54N2O9S — CID 67496751

About 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol

1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol (PubChem CID 67496751) has the molecular formula C40H54N2O9S and a molecular weight of 738.94 g/mol. Its IUPAC name is 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol
• PubChem CID: 67496751
• Molecular Formula: C40H54N2O9S
• Molecular Weight: 738.94 g/mol
• Exact Mass: 738.36
• IUPAC Name: 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OCC(O)COC)[C@@H]3c3ccc([C@H](OC)C4CC4)cc3)cc21
• InChI: InChI=1S/C40H54N2O9S/c1-28-6-15-34(16-7-28)52(44,45)42-23-37(50-25-29-8-17-36-35(22-29)41(19-21-49-36)18-5-20-46-2)39(38(24-42)51-27-33(43)26-47-3)30-9-11-31(12-10-30)40(48-4)32-13-14-32/h6-12,15-17,22,32-33,37-40,43H,5,13-14,18-21,23-27H2,1-4H3/t33?,37-,38+,39+,40-/m0/s1
• InChIKey: VCJZPKBDEHAIPR-KMIRNCJCSA-N
• XLogP: 5.09
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol?

The IUPAC name of 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol (CID 67496751) is 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol.

What is the SMILES notation for 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol?

The canonical SMILES for 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OCC(O)COC)[C@@H]3c3ccc([C@H](OC)C4CC4)cc3)cc21.

What is the InChIKey of 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol?

The InChIKey is VCJZPKBDEHAIPR-KMIRNCJCSA-N. The full InChI is InChI=1S/C40H54N2O9S/c1-28-6-15-34(16-7-28)52(44,45)42-23-37(50-25-29-8-17-36-35(22-29)41(19-21-49-36)18-5-20-46-2)39(38(24-42)51-27-33(43)26-47-3)30-9-11-31(12-10-30)40(48-4)32-13-14-32/h6-12,15-17,22,32-33,37-40,43H,5,13-14,18-21,23-27H2,1-4H3/t33?,37-,38+,39+,40-/m0/s1.

What are the key properties of 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol?

1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol has a molecular weight of 738.94 g/mol, XLogP of 5.09, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R,5R)-4-[4-[(R)-cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxy-3-methoxypropan-2-ol is sourced from PubChem (CID 67496751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).