N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide

C29H47N5O6 — CID 24780115

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide (PubChem CID 24780115) has the molecular formula C29H47N5O6 and a molecular weight of 561.72 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide
• PubChem CID: 24780115
• Molecular Formula: C29H47N5O6
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.35
• IUPAC Name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C29H47N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(36)24(22-35)31-27(37)18-15-16-21-30-23-19-20-25(34(38)39)29-28(23)32-40-33-29/h14,17,19-20,24,26,30,35-36H,2-13,15-16,18,21-22H2,1H3,(H,31,37)/b17-14+/t24-,26+/m0/s1
• InChIKey: HRMSINLKCOCARX-TVHYMWJVSA-N
• XLogP: 5.81
• TPSA: 163.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.81
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide?

The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide (CID 24780115) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide.

What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide?

The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide?

The InChIKey is HRMSINLKCOCARX-TVHYMWJVSA-N. The full InChI is InChI=1S/C29H47N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(36)24(22-35)31-27(37)18-15-16-21-30-23-19-20-25(34(38)39)29-28(23)32-40-33-29/h14,17,19-20,24,26,30,35-36H,2-13,15-16,18,21-22H2,1H3,(H,31,37)/b17-14+/t24-,26+/m0/s1.

What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide?

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide has a molecular weight of 561.72 g/mol, XLogP of 5.81, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide is sourced from PubChem (CID 24780115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).