2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid

C35H40N2O7 — CID 67582014

IUPAC2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
SMILESO=C(O)COC(C(=O)O)C(OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCNc1ccc2ccccc2c1
InChIInChI=1S/C35H40N2O7/c38-31(39)24-44-33(35(41)42)32(43-21-9-1-2-10-25-15-16-26-11-3-5-13-28(26)22-25)34(40)37-20-8-7-19-36-30-18-17-27-12-4-6-14-29(27)23-30/h3-6,11-18,22-23,32-33,36H,1-2,7-10,19-21,24H2,(H,37,40)(H,38,39)(H,41,42)
InChIKeyHHPSAPUUSGHCOU-UHFFFAOYSA-N
MW600.71 g/mol
LogP5.65
Rot. Bonds19

About 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid

2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid (PubChem CID 67582014) has the molecular formula C35H40N2O7 and a molecular weight of 600.71 g/mol. Its IUPAC name is 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
PubChem CID67582014
Molecular FormulaC35H40N2O7
Molecular Weight600.71 g/mol
Exact Mass600.28
IUPAC Name2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
SMILESO=C(O)COC(C(=O)O)C(OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCNc1ccc2ccccc2c1
InChIInChI=1S/C35H40N2O7/c38-31(39)24-44-33(35(41)42)32(43-21-9-1-2-10-25-15-16-26-11-3-5-13-28(26)22-25)34(40)37-20-8-7-19-36-30-18-17-27-12-4-6-14-29(27)23-30/h3-6,11-18,22-23,32-33,36H,1-2,7-10,19-21,24H2,(H,37,40)(H,38,39)(H,41,42)
InChIKeyHHPSAPUUSGHCOU-UHFFFAOYSA-N
XLogP5.65
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581358
2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580594
2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580698
2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
CID 67580841
3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
CID 67580830
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid
CID 67582020
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid
CID 67581486
2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581995
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387
sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
CID 139832542

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid (CID 67582014) is 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid is O=C(O)COC(C(=O)O)C(OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCNc1ccc2ccccc2c1.
What is the InChIKey of 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?
The InChIKey is HHPSAPUUSGHCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O7/c38-31(39)24-44-33(35(41)42)32(43-21-9-1-2-10-25-15-16-26-11-3-5-13-28(26)22-25)34(40)37-20-8-7-19-36-30-18-17-27-12-4-6-14-29(27)23-30/h3-6,11-18,22-23,32-33,36H,1-2,7-10,19-21,24H2,(H,37,40)(H,38,39)(H,41,42).
What are the key properties of 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?
2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid has a molecular weight of 600.71 g/mol, XLogP of 5.65, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid is sourced from PubChem (CID 67582014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).