N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide

C27H42N2O5S — CID 154504440

About N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide (PubChem CID 154504440) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide
• PubChem CID: 154504440
• Molecular Formula: C27H42N2O5S
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.28
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)N(CCCCCOC)[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
• InChI: InChI=1S/C27H42N2O5S/c1-4-18-35(31,32)29(16-9-6-10-17-33-2)26(20-23-12-7-5-8-13-23)27(30)22-28-21-24-14-11-15-25(19-24)34-3/h5,7-8,11-15,19,26-28,30H,4,6,9-10,16-18,20-22H2,1-3H3/t26-,27+/m0/s1
• InChIKey: BPCNWSAQVHNXIY-RRPNLBNLSA-N
• XLogP: 3.62
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide (CID 154504440) is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide is CCCS(=O)(=O)N(CCCCCOC)[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide?

The InChIKey is BPCNWSAQVHNXIY-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-4-18-35(31,32)29(16-9-6-10-17-33-2)26(20-23-12-7-5-8-13-23)27(30)22-28-21-24-14-11-15-25(19-24)34-3/h5,7-8,11-15,19,26-28,30H,4,6,9-10,16-18,20-22H2,1-3H3/t26-,27+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide?

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide has a molecular weight of 506.71 g/mol, XLogP of 3.62, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide is sourced from PubChem (CID 154504440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).