1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C26H34F2N2O7 — CID 87827126

About 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 87827126) has the molecular formula C26H34F2N2O7 and a molecular weight of 524.56 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 87827126
• Molecular Formula: C26H34F2N2O7
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.23
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NO[C@@H](COc2cc(F)cc(F)c2)[C@H](O)C(O)CO)c1
• InChI: InChI=1S/C26H34F2N2O7/c1-4-6-30(7-5-2)26(35)18-9-16(3)8-17(10-18)25(34)29-37-23(24(33)22(32)14-31)15-36-21-12-19(27)11-20(28)13-21/h8-13,22-24,31-33H,4-7,14-15H2,1-3H3,(H,29,34)/t22?,23-,24+/m0/s1
• InChIKey: QARDSDVLIFURPK-YDUIRMPASA-N
• XLogP: 2.36
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 87827126) is 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NO[C@@H](COc2cc(F)cc(F)c2)[C@H](O)C(O)CO)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is QARDSDVLIFURPK-YDUIRMPASA-N. The full InChI is InChI=1S/C26H34F2N2O7/c1-4-6-30(7-5-2)26(35)18-9-16(3)8-17(10-18)25(34)29-37-23(24(33)22(32)14-31)15-36-21-12-19(27)11-20(28)13-21/h8-13,22-24,31-33H,4-7,14-15H2,1-3H3,(H,29,34)/t22?,23-,24+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 524.56 g/mol, XLogP of 2.36, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3,4,5-trihydroxypentan-2-yl]oxy-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 87827126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).