(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

C53H101N3O7S — CID 176801605

About (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (PubChem CID 176801605) has the molecular formula C53H101N3O7S and a molecular weight of 924.47 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
• PubChem CID: 176801605
• Molecular Formula: C53H101N3O7S
• Molecular Weight: 924.47 g/mol
• Exact Mass: 923.74
• IUPAC Name: (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCCCCOC(=O)CCCCCN1CC(OCCCNC(=S)N(C)C)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C53H101N3O7S/c1-6-9-12-15-18-19-20-25-33-42-61-50(57)38-31-27-32-41-56-46-48(60-44-35-40-54-53(64)55(4)5)45-49(56)52(59)62-43-34-26-21-24-30-39-51(58)63-47(36-28-22-16-13-10-7-2)37-29-23-17-14-11-8-3/h47-49H,6-46H2,1-5H3,(H,54,64)/t48?,49-/m0/s1
• InChIKey: KFILEJMOCYAHRE-NGOJWKRASA-N
• XLogP: 13.20
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.47
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (CID 176801605) is (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The canonical SMILES for (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)CCCCCN1CC(OCCCNC(=S)N(C)C)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.

What is the InChIKey of (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The InChIKey is KFILEJMOCYAHRE-NGOJWKRASA-N. The full InChI is InChI=1S/C53H101N3O7S/c1-6-9-12-15-18-19-20-25-33-42-61-50(57)38-31-27-32-41-56-46-48(60-44-35-40-54-53(64)55(4)5)45-49(56)52(59)62-43-34-26-21-24-30-39-51(58)63-47(36-28-22-16-13-10-7-2)37-29-23-17-14-11-8-3/h47-49H,6-46H2,1-5H3,(H,54,64)/t48?,49-/m0/s1.

What are the key properties of (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate has a molecular weight of 924.47 g/mol, XLogP of 13.20, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 176801605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).