methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate

C36H44FN5O4 — CID 169223495

About methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate

methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate (PubChem CID 169223495) has the molecular formula C36H44FN5O4 and a molecular weight of 629.78 g/mol. Its IUPAC name is methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate
• PubChem CID: 169223495
• Molecular Formula: C36H44FN5O4
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.34
• IUPAC Name: methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate
• SMILES: COC(=O)c1cc(F)c(NCCCNCCCCNCCCN)cc1NC(=O)OCc1cccc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C36H44FN5O4/c1-45-35(43)31-23-32(37)34(41-21-9-20-40-18-5-4-17-39-19-8-16-38)24-33(31)42-36(44)46-25-26-10-6-13-28(22-26)30-15-7-12-27-11-2-3-14-29(27)30/h2-3,6-7,10-15,22-24,39-41H,4-5,8-9,16-21,25,38H2,1H3,(H,42,44)
• InChIKey: FGCIKPPWGZFOPH-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 126.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate?

The IUPAC name of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate (CID 169223495) is methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate.

What is the SMILES notation for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate?

The canonical SMILES for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate is COC(=O)c1cc(F)c(NCCCNCCCCNCCCN)cc1NC(=O)OCc1cccc(-c2cccc3ccccc23)c1.

What is the InChIKey of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate?

The InChIKey is FGCIKPPWGZFOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN5O4/c1-45-35(43)31-23-32(37)34(41-21-9-20-40-18-5-4-17-39-19-8-16-38)24-33(31)42-36(44)46-25-26-10-6-13-28(22-26)30-15-7-12-27-11-2-3-14-29(27)30/h2-3,6-7,10-15,22-24,39-41H,4-5,8-9,16-21,25,38H2,1H3,(H,42,44).

What are the key properties of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate?

methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate has a molecular weight of 629.78 g/mol, XLogP of 6.29, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate is sourced from PubChem (CID 169223495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).