3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate

C33H39N7O6S3 — CID 74982410

About 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate

3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate (PubChem CID 74982410) has the molecular formula C33H39N7O6S3 and a molecular weight of 725.92 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate.

Molecular Properties

• Compound Name: 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate
• PubChem CID: 74982410
• Molecular Formula: C33H39N7O6S3
• Molecular Weight: 725.92 g/mol
• Exact Mass: 725.21
• IUPAC Name: 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(N(COC(=O)OCCCN3CCOCC3)C(=O)Cc3ccccc3)s2)s1
• InChI: InChI=1S/C33H39N7O6S3/c41-27(22-25-8-3-1-4-9-25)34-31-37-35-28(48-31)12-20-47-21-13-29-36-38-32(49-29)40(30(42)23-26-10-5-2-6-11-26)24-46-33(43)45-17-7-14-39-15-18-44-19-16-39/h1-6,8-11H,7,12-24H2,(H,34,37,41)
• InChIKey: LPYDKXAETQPSPN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 148.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.92
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate?

The IUPAC name of 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate (CID 74982410) is 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate.

What is the SMILES notation for 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate?

The canonical SMILES for 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate is O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(N(COC(=O)OCCCN3CCOCC3)C(=O)Cc3ccccc3)s2)s1.

What is the InChIKey of 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate?

The InChIKey is LPYDKXAETQPSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O6S3/c41-27(22-25-8-3-1-4-9-25)34-31-37-35-28(48-31)12-20-47-21-13-29-36-38-32(49-29)40(30(42)23-26-10-5-2-6-11-26)24-46-33(43)45-17-7-14-39-15-18-44-19-16-39/h1-6,8-11H,7,12-24H2,(H,34,37,41).

What are the key properties of 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate?

3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate has a molecular weight of 725.92 g/mol, XLogP of 4.50, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-morpholin-4-ylpropyl [(2-phenylacetyl)-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]methyl carbonate is sourced from PubChem (CID 74982410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).