5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide

C25H37N3O8 — CID 87826837

About 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide

5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide (PubChem CID 87826837) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide
• PubChem CID: 87826837
• Molecular Formula: C25H37N3O8
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.26
• IUPAC Name: 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide
• SMILES: C#CCCC(=O)NOCC(O)[C@@H](O)[C@@H](O)CONC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C25H37N3O8/c1-5-8-9-22(31)26-35-15-20(29)23(32)21(30)16-36-27-24(33)18-12-17(4)13-19(14-18)25(34)28(10-6-2)11-7-3/h1,12-14,20-21,23,29-30,32H,6-11,15-16H2,2-4H3,(H,26,31)(H,27,33)/t20?,21-,23+/m0/s1
• InChIKey: MPZZFCHULFLIEG-CBWCPMJDSA-N
• XLogP: 0.46
• TPSA: 157.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide?

The IUPAC name of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide (CID 87826837) is 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide is C#CCCC(=O)NOCC(O)[C@@H](O)[C@@H](O)CONC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide?

The InChIKey is MPZZFCHULFLIEG-CBWCPMJDSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-5-8-9-22(31)26-35-15-20(29)23(32)21(30)16-36-27-24(33)18-12-17(4)13-19(14-18)25(34)28(10-6-2)11-7-3/h1,12-14,20-21,23,29-30,32H,6-11,15-16H2,2-4H3,(H,26,31)(H,27,33)/t20?,21-,23+/m0/s1.

What are the key properties of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide?

5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide has a molecular weight of 507.58 g/mol, XLogP of 0.46, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide is sourced from PubChem (CID 87826837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).