N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide

C39H49N5O7 — CID 66844911

About N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide

N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide (PubChem CID 66844911) has the molecular formula C39H49N5O7 and a molecular weight of 699.85 g/mol. Its IUPAC name is N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide
• PubChem CID: 66844911
• Molecular Formula: C39H49N5O7
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.36
• IUPAC Name: N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cccc(COCCCOCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)Nc1cccc(NC(=O)c2cccnc2)c1
• InChI: InChI=1S/C39H49N5O7/c45-27-32-23-30(15-16-36(32)46)37(47)26-41-17-4-2-1-3-5-19-50-20-9-21-51-28-29-10-6-12-33(22-29)43-39(49)44-35-14-7-13-34(24-35)42-38(48)31-11-8-18-40-25-31/h6-8,10-16,18,22-25,37,41,45-47H,1-5,9,17,19-21,26-28H2,(H,42,48)(H2,43,44,49)/t37-/m0/s1
• InChIKey: XBABPKZAIGTOFU-QNGWXLTQSA-N
• XLogP: 6.37
• TPSA: 174.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide (CID 66844911) is N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(COCCCOCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)Nc1cccc(NC(=O)c2cccnc2)c1.

What is the InChIKey of N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide?

The InChIKey is XBABPKZAIGTOFU-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H49N5O7/c45-27-32-23-30(15-16-36(32)46)37(47)26-41-17-4-2-1-3-5-19-50-20-9-21-51-28-29-10-6-12-33(22-29)43-39(49)44-35-14-7-13-34(24-35)42-38(48)31-11-8-18-40-25-31/h6-8,10-16,18,22-25,37,41,45-47H,1-5,9,17,19-21,26-28H2,(H,42,48)(H2,43,44,49)/t37-/m0/s1.

What are the key properties of N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide?

N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide has a molecular weight of 699.85 g/mol, XLogP of 6.37, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[3-[7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66844911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).