tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate

C34H59N3O7S — CID 67710295

About tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate

tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate (PubChem CID 67710295) has the molecular formula C34H59N3O7S and a molecular weight of 653.93 g/mol. Its IUPAC name is tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate
• PubChem CID: 67710295
• Molecular Formula: C34H59N3O7S
• Molecular Weight: 653.93 g/mol
• Exact Mass: 653.41
• IUPAC Name: tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate
• SMILES: COCCCOc1cc(CC(CC(NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NCCN2CCSCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C34H59N3O7S/c1-24(2)27(21-26-10-11-30(42-8)31(22-26)43-17-9-16-41-7)23-28(36-33(40)44-34(4,5)6)29(38)20-25(3)32(39)35-12-13-37-14-18-45-19-15-37/h10-11,22,24-25,27-29,38H,9,12-21,23H2,1-8H3,(H,35,39)(H,36,40)
• InChIKey: FGUGITPLVOBEGI-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.93
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate (CID 67710295) is tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate is COCCCOc1cc(CC(CC(NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NCCN2CCSCC2)C(C)C)ccc1OC.

What is the InChIKey of tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate?

The InChIKey is FGUGITPLVOBEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O7S/c1-24(2)27(21-26-10-11-30(42-8)31(22-26)43-17-9-16-41-7)23-28(36-33(40)44-34(4,5)6)29(38)20-25(3)32(39)35-12-13-37-14-18-45-19-15-37/h10-11,22,24-25,27-29,38H,9,12-21,23H2,1-8H3,(H,35,39)(H,36,40).

What are the key properties of tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate?

tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate has a molecular weight of 653.93 g/mol, XLogP of 4.76, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate is sourced from PubChem (CID 67710295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).