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

C25H41N3O7 — CID 68576183

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

[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-oxo-1,3-diazinan-1-yl)heptan-3-yl]carbamic acid (PubChem CID 68576183) has the molecular formula C25H41N3O7 and a molecular weight of 495.62 g/mol. Its IUPAC name is [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-oxo-1,3-diazinan-1-yl)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-oxo-1,3-diazinan-1-yl)heptan-3-yl]carbamic acid
• PubChem CID: 68576183
• Molecular Formula: C25H41N3O7
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.29
• IUPAC Name: [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-oxo-1,3-diazinan-1-yl)heptan-3-yl]carbamic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)[C@@H](O)CN2CCCNC2=O)C(C)C)ccc1OC
• InChI: InChI=1S/C25H41N3O7/c1-17(2)19(13-18-7-8-22(34-4)23(14-18)35-12-6-11-33-3)15-20(27-25(31)32)21(29)16-28-10-5-9-26-24(28)30/h7-8,14,17,19-21,27,29H,5-6,9-13,15-16H2,1-4H3,(H,26,30)(H,31,32)/t19-,20-,21-/m0/s1
• InChIKey: CVTOJLMAPKCBDE-ACRUOGEOSA-N
• XLogP: 2.73
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-oxo-1,3-diazinan-1-yl)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-oxo-1,3-diazinan-1-yl)heptan-3-yl]carbamic acid (CID 68576183) is [(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-oxo-1,3-diazinan-1-yl)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-oxo-1,3-diazinan-1-yl)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-oxo-1,3-diazinan-1-yl)heptan-3-yl]carbamic acid is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)[C@@H](O)CN2CCCNC2=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-oxo-1,3-diazinan-1-yl)heptan-3-yl]carbamic acid?

The InChIKey is CVTOJLMAPKCBDE-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H41N3O7/c1-17(2)19(13-18-7-8-22(34-4)23(14-18)35-12-6-11-33-3)15-20(27-25(31)32)21(29)16-28-10-5-9-26-24(28)30/h7-8,14,17,19-21,27,29H,5-6,9-13,15-16H2,1-4H3,(H,26,30)(H,31,32)/t19-,20-,21-/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-oxo-1,3-diazinan-1-yl)heptan-3-yl]carbamic acid?

[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-oxo-1,3-diazinan-1-yl)heptan-3-yl]carbamic acid has a molecular weight of 495.62 g/mol, XLogP of 2.73, 15 rotatable bonds, 4 hydrogen bond donors, and 6 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-oxo-1,3-diazinan-1-yl)heptan-3-yl]carbamic acid is sourced from PubChem (CID 68576183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).