5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide

C38H59N7O11 — CID 145175185

About 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide

5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide (PubChem CID 145175185) has the molecular formula C38H59N7O11 and a molecular weight of 789.93 g/mol. Its IUPAC name is 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide
• PubChem CID: 145175185
• Molecular Formula: C38H59N7O11
• Molecular Weight: 789.93 g/mol
• Exact Mass: 789.43
• IUPAC Name: 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide
• SMILES: CC.CNC(C(N)=O)C(C)C.NC=O.NCCCCC(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2)cc1.O=CCCCCCN1C(=O)C=CC1=O.O=CO
• InChI: InChI=1S/C18H21N3O4.C10H13NO3.C6H14N2O.C2H6.CH3NO.CH2O2/c19-12-2-1-3-18(22)20-15-6-4-14(5-7-15)13-25-17-10-8-16(9-11-17)21(23)24;12-8-4-2-1-3-7-11-9(13)5-6-10(11)14;1-4(2)5(8-3)6(7)9;1-2;2*2-1-3/h4-11H,1-3,12-13,19H2,(H,20,22);5-6,8H,1-4,7H2;4-5,8H,1-3H3,(H2,7,9);1-2H3;1H,(H2,2,3);1H,(H,2,3)
• InChIKey: FHTHCQXWHHUXCY-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 297.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.93
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide?

The IUPAC name of 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide (CID 145175185) is 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide?

The canonical SMILES for 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide is CC.CNC(C(N)=O)C(C)C.NC=O.NCCCCC(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2)cc1.O=CCCCCCN1C(=O)C=CC1=O.O=CO.

What is the InChIKey of 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide?

The InChIKey is FHTHCQXWHHUXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.C10H13NO3.C6H14N2O.C2H6.CH3NO.CH2O2/c19-12-2-1-3-18(22)20-15-6-4-14(5-7-15)13-25-17-10-8-16(9-11-17)21(23)24;12-8-4-2-1-3-7-11-9(13)5-6-10(11)14;1-4(2)5(8-3)6(7)9;1-2;2*2-1-3/h4-11H,1-3,12-13,19H2,(H,20,22);5-6,8H,1-4,7H2;4-5,8H,1-3H3,(H2,7,9);1-2H3;1H,(H2,2,3);1H,(H,2,3).

What are the key properties of 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide?

5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide has a molecular weight of 789.93 g/mol, XLogP of 3.46, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[4-[(4-nitrophenoxy)methyl]phenyl]pentanamide;6-(2,5-dioxopyrrol-1-yl)hexanal;ethane;formamide;formic acid;3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 145175185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).