[2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate

C34H43N7O6S — CID 139499365

About [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate

[2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate (PubChem CID 139499365) has the molecular formula C34H43N7O6S and a molecular weight of 677.83 g/mol. Its IUPAC name is [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate.

Molecular Properties

• Compound Name: [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate
• PubChem CID: 139499365
• Molecular Formula: C34H43N7O6S
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.30
• IUPAC Name: [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate
• SMILES: COc1cccc(C(OC(=O)CCN2CCOCC2)C(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3ccccc3)s2)c1
• InChI: InChI=1S/C34H43N7O6S/c1-45-27-12-7-10-25(23-27)32(47-31(43)16-17-41-18-20-46-21-19-41)33(44)38-34-40-39-30(48-34)13-6-5-11-26(35)14-15-28(36)37-29(42)22-24-8-3-2-4-9-24/h2-4,7-10,12,14-15,23,32H,5-6,11,13,16-22,35-36H2,1H3,(H,37,42)(H,38,40,44)/b26-14-,28-15+
• InChIKey: OLUFNEGJTMQBRR-WXJOGEKISA-N
• XLogP: 3.21
• TPSA: 184.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate?

The IUPAC name of [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate (CID 139499365) is [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate.

What is the SMILES notation for [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate?

The canonical SMILES for [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate is COc1cccc(C(OC(=O)CCN2CCOCC2)C(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3ccccc3)s2)c1.

What is the InChIKey of [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate?

The InChIKey is OLUFNEGJTMQBRR-WXJOGEKISA-N. The full InChI is InChI=1S/C34H43N7O6S/c1-45-27-12-7-10-25(23-27)32(47-31(43)16-17-41-18-20-46-21-19-41)33(44)38-34-40-39-30(48-34)13-6-5-11-26(35)14-15-28(36)37-29(42)22-24-8-3-2-4-9-24/h2-4,7-10,12,14-15,23,32H,5-6,11,13,16-22,35-36H2,1H3,(H,37,42)(H,38,40,44)/b26-14-,28-15+.

What are the key properties of [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate?

[2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate has a molecular weight of 677.83 g/mol, XLogP of 3.21, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[(5Z,7E)-5,8-diamino-8-[(2-phenylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl] 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 139499365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).