3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid

C42H54FN5O9 — CID 162756041

IUPAC3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
SMILESCNCCOCCOCCOCCOCCOc1ccc(-c2ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCCNc3cc(F)ccn3)cc2)c2ccccc12
InChIInChI=1S/C42H54FN5O9/c1-44-18-19-53-20-21-54-22-23-55-24-25-56-26-27-57-38-14-13-34(35-6-2-3-7-36(35)38)31-9-11-32(12-10-31)37(29-42(51)52)48-41(50)30-47-40(49)8-4-5-16-45-39-28-33(43)15-17-46-39/h2-3,6-7,9-15,17,28,37,44H,4-5,8,16,18-27,29-30H2,1H3,(H,45,46)(H,47,49)(H,48,50)(H,51,52)
InChIKeyCJTNRTQEBJYYNU-UHFFFAOYSA-N
MW791.92 g/mol
LogP4.74
Rot. Bonds29

About 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid

3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid (PubChem CID 162756041) has the molecular formula C42H54FN5O9 and a molecular weight of 791.92 g/mol. Its IUPAC name is 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
PubChem CID162756041
Molecular FormulaC42H54FN5O9
Molecular Weight791.92 g/mol
Exact Mass791.39
IUPAC Name3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
SMILESCNCCOCCOCCOCCOCCOc1ccc(-c2ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCCNc3cc(F)ccn3)cc2)c2ccccc12
InChIInChI=1S/C42H54FN5O9/c1-44-18-19-53-20-21-54-22-23-55-24-25-56-26-27-57-38-14-13-34(35-6-2-3-7-36(35)38)31-9-11-32(12-10-31)37(29-42(51)52)48-41(50)30-47-40(49)8-4-5-16-45-39-28-33(43)15-17-46-39/h2-3,6-7,9-15,17,28,37,44H,4-5,8,16,18-27,29-30H2,1H3,(H,45,46)(H,47,49)(H,48,50)(H,51,52)
InChIKeyCJTNRTQEBJYYNU-UHFFFAOYSA-N
XLogP4.74
TPSA178.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.92
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid (CID 162756041) is 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid is CNCCOCCOCCOCCOCCOc1ccc(-c2ccc(C(CC(=O)O)NC(=O)CNC(=O)CCCCNc3cc(F)ccn3)cc2)c2ccccc12.
What is the InChIKey of 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?
The InChIKey is CJTNRTQEBJYYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54FN5O9/c1-44-18-19-53-20-21-54-22-23-55-24-25-56-26-27-57-38-14-13-34(35-6-2-3-7-36(35)38)31-9-11-32(12-10-31)37(29-42(51)52)48-41(50)30-47-40(49)8-4-5-16-45-39-28-33(43)15-17-46-39/h2-3,6-7,9-15,17,28,37,44H,4-5,8,16,18-27,29-30H2,1H3,(H,45,46)(H,47,49)(H,48,50)(H,51,52).
What are the key properties of 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?
3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid has a molecular weight of 791.92 g/mol, XLogP of 4.74, 29 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[(4-fluoro-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 162756041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).