N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide

C25H30F2N6O5S2 — CID 68608468

About N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide

N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 68608468) has the molecular formula C25H30F2N6O5S2 and a molecular weight of 596.68 g/mol. Its IUPAC name is N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide
• PubChem CID: 68608468
• Molecular Formula: C25H30F2N6O5S2
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.17
• IUPAC Name: N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)c1
• InChI: InChI=1S/C25H30F2N6O5S2/c1-2-15-4-3-5-16(8-15)13-29-14-21(34)20(11-17-9-18(26)12-19(27)10-17)30-22(35)6-7-23(36)31-24-32-33-25(39-24)40(28,37)38/h3-5,8-10,12,20-21,29,34H,2,6-7,11,13-14H2,1H3,(H,30,35)(H2,28,37,38)(H,31,32,36)/t20-,21+/m0/s1
• InChIKey: KVKBBGRFILEATA-LEWJYISDSA-N
• XLogP: 1.62
• TPSA: 176.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide?

The IUPAC name of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide (CID 68608468) is N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide.

What is the SMILES notation for N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide?

The canonical SMILES for N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)c1.

What is the InChIKey of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide?

The InChIKey is KVKBBGRFILEATA-LEWJYISDSA-N. The full InChI is InChI=1S/C25H30F2N6O5S2/c1-2-15-4-3-5-16(8-15)13-29-14-21(34)20(11-17-9-18(26)12-19(27)10-17)30-22(35)6-7-23(36)31-24-32-33-25(39-24)40(28,37)38/h3-5,8-10,12,20-21,29,34H,2,6-7,11,13-14H2,1H3,(H,30,35)(H2,28,37,38)(H,31,32,36)/t20-,21+/m0/s1.

What are the key properties of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide?

N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 596.68 g/mol, XLogP of 1.62, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 68608468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).