4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane

C36H54N8O10 — CID 144803976

About 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane

4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane (PubChem CID 144803976) has the molecular formula C36H54N8O10 and a molecular weight of 758.87 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane.

Molecular Properties

• Compound Name: 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane
• PubChem CID: 144803976
• Molecular Formula: C36H54N8O10
• Molecular Weight: 758.87 g/mol
• Exact Mass: 758.40
• IUPAC Name: 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane
• SMILES: CC.COc1cc(C(C)N)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCNC(=O)NCc1ccc(COc2nccc(N)n2)cc1
• InChI: InChI=1S/C34H48N8O10.C2H6/c1-24(35)27-20-29(47-2)30(21-28(27)42(45)46)51-13-3-4-32(43)37-11-14-48-16-18-50-19-17-49-15-12-38-33(44)40-22-25-5-7-26(8-6-25)23-52-34-39-10-9-31(36)41-34;1-2/h5-10,20-21,24H,3-4,11-19,22-23,35H2,1-2H3,(H,37,43)(H2,36,39,41)(H2,38,40,44);1-2H3
• InChIKey: WHVCFBCABIFUGR-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 246.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.87
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane?

The IUPAC name of 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane (CID 144803976) is 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane.

What is the SMILES notation for 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane?

The canonical SMILES for 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane is CC.COc1cc(C(C)N)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCNC(=O)NCc1ccc(COc2nccc(N)n2)cc1.

What is the InChIKey of 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane?

The InChIKey is WHVCFBCABIFUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O10.C2H6/c1-24(35)27-20-29(47-2)30(21-28(27)42(45)46)51-13-3-4-32(43)37-11-14-48-16-18-50-19-17-49-15-12-38-33(44)40-22-25-5-7-26(8-6-25)23-52-34-39-10-9-31(36)41-34;1-2/h5-10,20-21,24H,3-4,11-19,22-23,35H2,1-2H3,(H,37,43)(H2,36,39,41)(H2,38,40,44);1-2H3.

What are the key properties of 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane?

4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane has a molecular weight of 758.87 g/mol, XLogP of 3.42, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane is sourced from PubChem (CID 144803976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).