N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide

C39H50N4O7 — CID 6677605

About N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide

N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 6677605) has the molecular formula C39H50N4O7 and a molecular weight of 686.85 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 6677605
• Molecular Formula: C39H50N4O7
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.37
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCC4(CC3)OCCO4)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C39H50N4O7/c40-33-7-5-6-8-34(33)42-37(46)10-4-2-1-3-9-36(45)41-31-17-15-30(16-18-31)38-49-32(25-35(50-38)29-13-11-28(27-44)12-14-29)26-43-21-19-39(20-22-43)47-23-24-48-39/h5-8,11-18,32,35,38,44H,1-4,9-10,19-27,40H2,(H,41,45)(H,42,46)/t32-,35+,38+/m0/s1
• InChIKey: ZGWPKRCEDHDCDF-IQNKFNROSA-N
• XLogP: 6.06
• TPSA: 144.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 6677605) is N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCC4(CC3)OCCO4)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The InChIKey is ZGWPKRCEDHDCDF-IQNKFNROSA-N. The full InChI is InChI=1S/C39H50N4O7/c40-33-7-5-6-8-34(33)42-37(46)10-4-2-1-3-9-36(45)41-31-17-15-30(16-18-31)38-49-32(25-35(50-38)29-13-11-28(27-44)12-14-29)26-43-21-19-39(20-22-43)47-23-24-48-39/h5-8,11-18,32,35,38,44H,1-4,9-10,19-27,40H2,(H,41,45)(H,42,46)/t32-,35+,38+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 686.85 g/mol, XLogP of 6.06, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 6677605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).