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

C26H38N4O7 — CID 87828126

IUPAC5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NOC[C@H](O)[C@H](O)C(O)CONc2cc(C)ccn2)c1
InChIInChI=1S/C26H38N4O7/c1-5-9-30(10-6-2)26(35)20-12-18(4)11-19(14-20)25(34)29-37-16-22(32)24(33)21(31)15-36-28-23-13-17(3)7-8-27-23/h7-8,11-14,21-22,24,31-33H,5-6,9-10,15-16H2,1-4H3,(H,27,28)(H,29,34)/t21?,22-,24+/m0/s1
InChIKeyIQXMFVNJSUTPIR-ZBKSJXDOSA-N
MW518.61 g/mol
LogP1.75
Rot. Bonds15

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

5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide (PubChem CID 87828126) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide
PubChem CID87828126
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Name5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NOC[C@H](O)[C@H](O)C(O)CONc2cc(C)ccn2)c1
InChIInChI=1S/C26H38N4O7/c1-5-9-30(10-6-2)26(35)20-12-18(4)11-19(14-20)25(34)29-37-16-22(32)24(33)21(31)15-36-28-23-13-17(3)7-8-27-23/h7-8,11-14,21-22,24,31-33H,5-6,9-10,15-16H2,1-4H3,(H,27,28)(H,29,34)/t21?,22-,24+/m0/s1
InChIKeyIQXMFVNJSUTPIR-ZBKSJXDOSA-N
XLogP1.75
TPSA153.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[(4-methyl-2-pyridinyl)amino]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-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide (CID 87828126) is 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]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-[(4-methyl-2-pyridinyl)amino]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-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NOC[C@H](O)[C@H](O)C(O)CONc2cc(C)ccn2)c1.
What is the InChIKey of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide?
The InChIKey is IQXMFVNJSUTPIR-ZBKSJXDOSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-5-9-30(10-6-2)26(35)20-12-18(4)11-19(14-20)25(34)29-37-16-22(32)24(33)21(31)15-36-28-23-13-17(3)7-8-27-23/h7-8,11-14,21-22,24,31-33H,5-6,9-10,15-16H2,1-4H3,(H,27,28)(H,29,34)/t21?,22-,24+/m0/s1.
What are the key properties of 5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide?
5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide has a molecular weight of 518.61 g/mol, XLogP of 1.75, 15 rotatable bonds, 5 hydrogen bond donors, and 9 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-[(4-methyl-2-pyridinyl)amino]oxypentoxy]benzene-1,3-dicarboxamide is sourced from PubChem (CID 87828126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).