benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate

C47H61N3O9S — CID 69102150

About benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate

benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate (PubChem CID 69102150) has the molecular formula C47H61N3O9S and a molecular weight of 844.08 g/mol. Its IUPAC name is benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate
• PubChem CID: 69102150
• Molecular Formula: C47H61N3O9S
• Molecular Weight: 844.08 g/mol
• Exact Mass: 843.41
• IUPAC Name: benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@@H](CC(C)(C)NC(=O)OCc4ccccc4)C[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C47H61N3O9S/c1-35-12-19-41(20-13-35)60(52,53)50-31-45(58-34-38-16-21-44-43(28-38)49(23-25-57-44)22-9-24-54-4)42(39-17-14-37(15-18-39)32-56-27-26-55-5)29-40(50)30-47(2,3)48-46(51)59-33-36-10-7-6-8-11-36/h6-8,10-21,28,40,42,45H,9,22-27,29-34H2,1-5H3,(H,48,51)/t40-,42-,45+/m1/s1
• InChIKey: RLJYGGOXRSNADI-AKKFSAKVSA-N
• XLogP: 7.62
• TPSA: 125.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.08
LogP ≤ 5	7.62
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 benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate (CID 69102150) is benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@@H](CC(C)(C)NC(=O)OCc4ccccc4)C[C@@H]3c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate?

The InChIKey is RLJYGGOXRSNADI-AKKFSAKVSA-N. The full InChI is InChI=1S/C47H61N3O9S/c1-35-12-19-41(20-13-35)60(52,53)50-31-45(58-34-38-16-21-44-43(28-38)49(23-25-57-44)22-9-24-54-4)42(39-17-14-37(15-18-39)32-56-27-26-55-5)29-40(50)30-47(2,3)48-46(51)59-33-36-10-7-6-8-11-36/h6-8,10-21,28,40,42,45H,9,22-27,29-34H2,1-5H3,(H,48,51)/t40-,42-,45+/m1/s1.

What are the key properties of benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate?

benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate has a molecular weight of 844.08 g/mol, XLogP of 7.62, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 69102150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).