N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C34H49N2O7PS — CID 71597514

About N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 71597514) has the molecular formula C34H49N2O7PS and a molecular weight of 660.81 g/mol. Its IUPAC name is N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 71597514
• Molecular Formula: C34H49N2O7PS
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.30
• IUPAC Name: N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
• SMILES: CCOP(=O)(OCC)C(Cc1ccc(C)cc1)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C34H49N2O7PS/c1-7-42-44(38,43-8-2)34(23-29-16-14-27(5)15-17-29)35-32(22-28-12-10-9-11-13-28)33(37)25-36(24-26(3)4)45(39,40)31-20-18-30(41-6)19-21-31/h9-21,26,32-35,37H,7-8,22-25H2,1-6H3/t32-,33+,34?/m0/s1
• InChIKey: MWOWXJVSUUSMBD-QBBDPNOTSA-N
• XLogP: 6.05
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?

The IUPAC name of N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 71597514) is N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

What is the SMILES notation for N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?

The canonical SMILES for N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is CCOP(=O)(OCC)C(Cc1ccc(C)cc1)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?

The InChIKey is MWOWXJVSUUSMBD-QBBDPNOTSA-N. The full InChI is InChI=1S/C34H49N2O7PS/c1-7-42-44(38,43-8-2)34(23-29-16-14-27(5)15-17-29)35-32(22-28-12-10-9-11-13-28)33(37)25-36(24-26(3)4)45(39,40)31-20-18-30(41-6)19-21-31/h9-21,26,32-35,37H,7-8,22-25H2,1-6H3/t32-,33+,34?/m0/s1.

What are the key properties of N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?

N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 660.81 g/mol, XLogP of 6.05, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 71597514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).