[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid

C25H44N2O8S — CID 68576166

About [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid

[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid (PubChem CID 68576166) has the molecular formula C25H44N2O8S and a molecular weight of 532.70 g/mol. Its IUPAC name is [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid
• PubChem CID: 68576166
• Molecular Formula: C25H44N2O8S
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.28
• IUPAC Name: [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)[C@@H](O)CNS(=O)(=O)CC(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C25H44N2O8S/c1-17(2)16-36(31,32)26-15-22(28)21(27-25(29)30)14-20(18(3)4)12-19-8-9-23(34-6)24(13-19)35-11-7-10-33-5/h8-9,13,17-18,20-22,26-28H,7,10-12,14-16H2,1-6H3,(H,29,30)/t20-,21-,22-/m0/s1
• InChIKey: YUAPXWCOQAZCIA-FKBYEOEOSA-N
• XLogP: 2.89
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid?

The IUPAC name of [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid (CID 68576166) is [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid.

What is the SMILES notation for [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid?

The canonical SMILES for [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)[C@@H](O)CNS(=O)(=O)CC(C)C)C(C)C)ccc1OC.

What is the InChIKey of [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid?

The InChIKey is YUAPXWCOQAZCIA-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H44N2O8S/c1-17(2)16-36(31,32)26-15-22(28)21(27-25(29)30)14-20(18(3)4)12-19-8-9-23(34-6)24(13-19)35-11-7-10-33-5/h8-9,13,17-18,20-22,26-28H,7,10-12,14-16H2,1-6H3,(H,29,30)/t20-,21-,22-/m0/s1.

What are the key properties of [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid?

[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid has a molecular weight of 532.70 g/mol, XLogP of 2.89, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 68576166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).