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

C25H41N3O10 — CID 68895046

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

[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid (PubChem CID 68895046) has the molecular formula C25H41N3O10 and a molecular weight of 543.61 g/mol. Its IUPAC name is [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2-methyl-2-nitrooxypropanoyl)amino]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-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid
• PubChem CID: 68895046
• Molecular Formula: C25H41N3O10
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.28
• IUPAC Name: [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)[C@@H](O)CNC(=O)C(C)(C)O[N+](=O)[O-])C(C)C)ccc1OC
• InChI: InChI=1S/C25H41N3O10/c1-16(2)18(12-17-8-9-21(36-6)22(13-17)37-11-7-10-35-5)14-19(27-24(31)32)20(29)15-26-23(30)25(3,4)38-28(33)34/h8-9,13,16,18-20,27,29H,7,10-12,14-15H2,1-6H3,(H,26,30)(H,31,32)/t18-,19-,20-/m0/s1
• InChIKey: IHAVUJPOSDPDFR-UFYCRDLUSA-N
• XLogP: 2.42
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methyl-2-nitrooxypropanoyl)amino]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-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid (CID 68895046) is [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2-methyl-2-nitrooxypropanoyl)amino]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-methyl-2-nitrooxypropanoyl)amino]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-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)[C@@H](O)CNC(=O)C(C)(C)O[N+](=O)[O-])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-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid?

The InChIKey is IHAVUJPOSDPDFR-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H41N3O10/c1-16(2)18(12-17-8-9-21(36-6)22(13-17)37-11-7-10-35-5)14-19(27-24(31)32)20(29)15-26-23(30)25(3,4)38-28(33)34/h8-9,13,16,18-20,27,29H,7,10-12,14-15H2,1-6H3,(H,26,30)(H,31,32)/t18-,19-,20-/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-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid?

[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid has a molecular weight of 543.61 g/mol, XLogP of 2.42, 18 rotatable bonds, 4 hydrogen bond donors, and 9 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-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid is sourced from PubChem (CID 68895046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).