5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid

C33H35NO4 — CID 10720468

IUPAC5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CCCCC(=O)O)cc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C33H35NO4/c1-34(20-19-25-11-4-2-5-12-25)32(35)23-28-21-27(15-8-9-18-33(36)37)22-30-29(28)16-10-17-31(30)38-24-26-13-6-3-7-14-26/h2-7,10-14,16-17,21-22H,8-9,15,18-20,23-24H2,1H3,(H,36,37)
InChIKeyKTVQVNQBHPYWRW-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.46
Rot. Bonds13

About 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid

5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid (PubChem CID 10720468) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid
PubChem CID10720468
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Name5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CCCCC(=O)O)cc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C33H35NO4/c1-34(20-19-25-11-4-2-5-12-25)32(35)23-28-21-27(15-8-9-18-33(36)37)22-30-29(28)16-10-17-31(30)38-24-26-13-6-3-7-14-26/h2-7,10-14,16-17,21-22H,8-9,15,18-20,23-24H2,1H3,(H,36,37)
InChIKeyKTVQVNQBHPYWRW-UHFFFAOYSA-N
XLogP6.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid?
The IUPAC name of 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid (CID 10720468) is 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid is CN(CCc1ccccc1)C(=O)Cc1cc(CCCCC(=O)O)cc2c(OCc3ccccc3)cccc12.
What is the InChIKey of 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid?
The InChIKey is KTVQVNQBHPYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4/c1-34(20-19-25-11-4-2-5-12-25)32(35)23-28-21-27(15-8-9-18-33(36)37)22-30-29(28)16-10-17-31(30)38-24-26-13-6-3-7-14-26/h2-7,10-14,16-17,21-22H,8-9,15,18-20,23-24H2,1H3,(H,36,37).
What are the key properties of 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid?
5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid has a molecular weight of 509.65 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 10720468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).