(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide

C36H45N7O4S — CID 142295028

About (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide

(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide (PubChem CID 142295028) has the molecular formula C36H45N7O4S and a molecular weight of 671.87 g/mol. Its IUPAC name is (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide.

Molecular Properties

• Compound Name: (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide
• PubChem CID: 142295028
• Molecular Formula: C36H45N7O4S
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.33
• IUPAC Name: (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide
• SMILES: C/C=C\C=C(/C)CC(=O)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(CNC(=O)C(C)c3ccc(O)cc3)c2)s1
• InChI: InChI=1S/C36H45N7O4S/c1-4-5-9-24(2)20-32(45)40-31(38)19-16-29(37)12-6-7-13-34-42-43-36(48-34)41-33(46)22-26-10-8-11-27(21-26)23-39-35(47)25(3)28-14-17-30(44)18-15-28/h4-5,8-11,14-19,21,25,44H,6-7,12-13,20,22-23,37-38H2,1-3H3,(H,39,47)(H,40,45)(H,41,43,46)/b5-4-,24-9+,29-16-,31-19+
• InChIKey: OFTMANPBYGXSKM-OYJLEYTFSA-N
• XLogP: 5.23
• TPSA: 185.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide?

The IUPAC name of (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide (CID 142295028) is (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide.

What is the SMILES notation for (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide?

The canonical SMILES for (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide is C/C=C\C=C(/C)CC(=O)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(CNC(=O)C(C)c3ccc(O)cc3)c2)s1.

What is the InChIKey of (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide?

The InChIKey is OFTMANPBYGXSKM-OYJLEYTFSA-N. The full InChI is InChI=1S/C36H45N7O4S/c1-4-5-9-24(2)20-32(45)40-31(38)19-16-29(37)12-6-7-13-34-42-43-36(48-34)41-33(46)22-26-10-8-11-27(21-26)23-39-35(47)25(3)28-14-17-30(44)18-15-28/h4-5,8-11,14-19,21,25,44H,6-7,12-13,20,22-23,37-38H2,1-3H3,(H,39,47)(H,40,45)(H,41,43,46)/b5-4-,24-9+,29-16-,31-19+.

What are the key properties of (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide?

(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide has a molecular weight of 671.87 g/mol, XLogP of 5.23, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide is sourced from PubChem (CID 142295028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).