3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide

C31H43N3O5S — CID 68606898

About 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide

3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide (PubChem CID 68606898) has the molecular formula C31H43N3O5S and a molecular weight of 569.77 g/mol. Its IUPAC name is 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide
• PubChem CID: 68606898
• Molecular Formula: C31H43N3O5S
• Molecular Weight: 569.77 g/mol
• Exact Mass: 569.29
• IUPAC Name: 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide
• SMILES: CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)CNCc1cccc(OC)c1
• InChI: InChI=1S/C31H43N3O5S/c1-4-17-34(18-5-2)40(37,38)19-16-31(36)33-29(21-26-13-9-12-25-11-6-7-15-28(25)26)30(35)23-32-22-24-10-8-14-27(20-24)39-3/h6-15,20,29-30,32,35H,4-5,16-19,21-23H2,1-3H3,(H,33,36)/t29-,30-/m0/s1
• InChIKey: RUUHLNBJQVLDJV-KYJUHHDHSA-N
• XLogP: 3.87
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.77
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide?

The IUPAC name of 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide (CID 68606898) is 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide.

What is the SMILES notation for 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide?

The canonical SMILES for 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)CNCc1cccc(OC)c1.

What is the InChIKey of 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide?

The InChIKey is RUUHLNBJQVLDJV-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H43N3O5S/c1-4-17-34(18-5-2)40(37,38)19-16-31(36)33-29(21-26-13-9-12-25-11-6-7-15-28(25)26)30(35)23-32-22-24-10-8-14-27(20-24)39-3/h6-15,20,29-30,32,35H,4-5,16-19,21-23H2,1-3H3,(H,33,36)/t29-,30-/m0/s1.

What are the key properties of 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide?

3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide has a molecular weight of 569.77 g/mol, XLogP of 3.87, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide is sourced from PubChem (CID 68606898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).