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

C42H55N5O9 — CID 171529100

IUPAC3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN)c4ccccc34)cc2)c1
InChIInChI=1S/C42H55N5O9/c1-31-15-18-45-39(28-31)44-17-5-4-8-40(48)46-30-41(49)47-37(29-42(50)51)33-11-9-32(10-12-33)34-13-14-38(36-7-3-2-6-35(34)36)56-27-26-55-25-24-54-23-22-53-21-20-52-19-16-43/h2-3,6-7,9-15,18,28,37H,4-5,8,16-17,19-27,29-30,43H2,1H3,(H,44,45)(H,46,48)(H,47,49)(H,50,51)
InChIKeyHWUVFMIXRAFUTJ-UHFFFAOYSA-N
MW773.93 g/mol
LogP4.64
Rot. Bonds28

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

3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 171529100) has the molecular formula C42H55N5O9 and a molecular weight of 773.93 g/mol. Its IUPAC name is 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
PubChem CID171529100
Molecular FormulaC42H55N5O9
Molecular Weight773.93 g/mol
Exact Mass773.40
IUPAC Name3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN)c4ccccc34)cc2)c1
InChIInChI=1S/C42H55N5O9/c1-31-15-18-45-39(28-31)44-17-5-4-8-40(48)46-30-41(49)47-37(29-42(50)51)33-11-9-32(10-12-33)34-13-14-38(36-7-3-2-6-35(34)36)56-27-26-55-25-24-54-23-22-53-21-20-52-19-16-43/h2-3,6-7,9-15,18,28,37H,4-5,8,16-17,19-27,29-30,43H2,1H3,(H,44,45)(H,46,48)(H,47,49)(H,50,51)
InChIKeyHWUVFMIXRAFUTJ-UHFFFAOYSA-N
XLogP4.64
TPSA192.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.93
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid (CID 171529100) is 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN)c4ccccc34)cc2)c1.
What is the InChIKey of 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
The InChIKey is HWUVFMIXRAFUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O9/c1-31-15-18-45-39(28-31)44-17-5-4-8-40(48)46-30-41(49)47-37(29-42(50)51)33-11-9-32(10-12-33)34-13-14-38(36-7-3-2-6-35(34)36)56-27-26-55-25-24-54-23-22-53-21-20-52-19-16-43/h2-3,6-7,9-15,18,28,37H,4-5,8,16-17,19-27,29-30,43H2,1H3,(H,44,45)(H,46,48)(H,47,49)(H,50,51).
What are the key properties of 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid?
3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 773.93 g/mol, XLogP of 4.64, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 171529100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).