methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate

C27H40FN5O4 — CID 169223394

IUPACmethyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate
SMILESCOC(=O)c1cc(F)c(NCCCNCCCCNCCCN)cc1NC(=O)OCCc1ccccc1
InChIInChI=1S/C27H40FN5O4/c1-36-26(34)22-19-23(28)25(32-17-8-16-31-14-6-5-13-30-15-7-12-29)20-24(22)33-27(35)37-18-11-21-9-3-2-4-10-21/h2-4,9-10,19-20,30-32H,5-8,11-18,29H2,1H3,(H,33,35)
InChIKeyPNNHEDNNNBRYFJ-UHFFFAOYSA-N
MW517.65 g/mol
LogP3.51
Rot. Bonds18

About methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate

methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate (PubChem CID 169223394) has the molecular formula C27H40FN5O4 and a molecular weight of 517.65 g/mol. Its IUPAC name is methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate
PubChem CID169223394
Molecular FormulaC27H40FN5O4
Molecular Weight517.65 g/mol
Exact Mass517.31
IUPAC Namemethyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate
SMILESCOC(=O)c1cc(F)c(NCCCNCCCCNCCCN)cc1NC(=O)OCCc1ccccc1
InChIInChI=1S/C27H40FN5O4/c1-36-26(34)22-19-23(28)25(32-17-8-16-31-14-6-5-13-30-15-7-12-29)20-24(22)33-27(35)37-18-11-21-9-3-2-4-10-21/h2-4,9-10,19-20,30-32H,5-8,11-18,29H2,1H3,(H,33,35)
InChIKeyPNNHEDNNNBRYFJ-UHFFFAOYSA-N
XLogP3.51
TPSA126.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate with MolForge

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Related Compounds

methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate
CID 169223495
methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride
CID 169223448
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate
CID 169223575
N'-[3-(2-phenylethylamino)propyl]propane-1,3-diamine
CID 57144095
methyl 3-(2-phenylethoxycarbonylamino)thiophene-2-carboxylate
CID 155931722
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate
CID 169223401
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
2,4,5-trifluoro-N-(3-phenylpropyl)aniline
CID 55118204
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-phenylacetamide
CID 71541381
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate
CID 169223553

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate?
The IUPAC name of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate (CID 169223394) is methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate.
What is the SMILES notation for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate?
The canonical SMILES for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate is COC(=O)c1cc(F)c(NCCCNCCCCNCCCN)cc1NC(=O)OCCc1ccccc1.
What is the InChIKey of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate?
The InChIKey is PNNHEDNNNBRYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O4/c1-36-26(34)22-19-23(28)25(32-17-8-16-31-14-6-5-13-30-15-7-12-29)20-24(22)33-27(35)37-18-11-21-9-3-2-4-10-21/h2-4,9-10,19-20,30-32H,5-8,11-18,29H2,1H3,(H,33,35).
What are the key properties of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate?
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate has a molecular weight of 517.65 g/mol, XLogP of 3.51, 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-(2-phenylethoxycarbonylamino)benzoate is sourced from PubChem (CID 169223394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).