3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid

C35H43NO9 — CID 67581995

IUPAC3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
SMILESCCOC(=O)COC(C(=O)O)C(OCCCCCc1ccc2c(c1)OCO2)C(=O)NCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C35H43NO9/c1-2-41-31(37)23-43-33(35(39)40)32(42-20-10-4-6-12-26-16-18-29-30(22-26)45-24-44-29)34(38)36-19-9-3-5-11-25-15-17-27-13-7-8-14-28(27)21-25/h7-8,13-18,21-22,32-33H,2-6,9-12,19-20,23-24H2,1H3,(H,36,38)(H,39,40)
InChIKeyMFAXWSJHKRTQJV-UHFFFAOYSA-N
MW621.73 g/mol
LogP5.23
Rot. Bonds20

About 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid

3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid (PubChem CID 67581995) has the molecular formula C35H43NO9 and a molecular weight of 621.73 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
PubChem CID67581995
Molecular FormulaC35H43NO9
Molecular Weight621.73 g/mol
Exact Mass621.29
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
SMILESCCOC(=O)COC(C(=O)O)C(OCCCCCc1ccc2c(c1)OCO2)C(=O)NCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C35H43NO9/c1-2-41-31(37)23-43-33(35(39)40)32(42-20-10-4-6-12-26-16-18-29-30(22-26)45-24-44-29)34(38)36-19-9-3-5-11-25-15-17-27-13-7-8-14-28(27)21-25/h7-8,13-18,21-22,32-33H,2-6,9-12,19-20,23-24H2,1H3,(H,36,38)(H,39,40)
InChIKeyMFAXWSJHKRTQJV-UHFFFAOYSA-N
XLogP5.23
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
CID 67580830
2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580698
2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581358
2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
CID 67580841
3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67582416
2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580594
sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
CID 139832542
2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
(2R)-2-(5-naphthalen-2-ylpentoxy)-N-(5-naphthalen-2-ylpentyl)-2-[(2R)-3-oxo-1,4-dioxan-2-yl]acetamide
CID 67580421

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid (CID 67581995) is 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid is CCOC(=O)COC(C(=O)O)C(OCCCCCc1ccc2c(c1)OCO2)C(=O)NCCCCCc1ccc2ccccc2c1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
The InChIKey is MFAXWSJHKRTQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO9/c1-2-41-31(37)23-43-33(35(39)40)32(42-20-10-4-6-12-26-16-18-29-30(22-26)45-24-44-29)34(38)36-19-9-3-5-11-25-15-17-27-13-7-8-14-28(27)21-25/h7-8,13-18,21-22,32-33H,2-6,9-12,19-20,23-24H2,1H3,(H,36,38)(H,39,40).
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid has a molecular weight of 621.73 g/mol, XLogP of 5.23, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid is sourced from PubChem (CID 67581995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).