2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid

C33H42N2O7 — CID 67581358

IUPAC2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
SMILESCc1cc(C)cc(NCCCCOC(C(=O)NCCCCCc2ccc3ccccc3c2)C(OCC(=O)O)C(=O)O)c1
InChIInChI=1S/C33H42N2O7/c1-23-18-24(2)20-28(19-23)34-15-8-9-17-41-30(31(33(39)40)42-22-29(36)37)32(38)35-16-7-3-4-10-25-13-14-26-11-5-6-12-27(26)21-25/h5-6,11-14,18-21,30-31,34H,3-4,7-10,15-17,22H2,1-2H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyCYOIFIZRLKKDDC-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.12
Rot. Bonds19

About 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid

2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid (PubChem CID 67581358) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
PubChem CID67581358
Molecular FormulaC33H42N2O7
Molecular Weight578.71 g/mol
Exact Mass578.30
IUPAC Name2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
SMILESCc1cc(C)cc(NCCCCOC(C(=O)NCCCCCc2ccc3ccccc3c2)C(OCC(=O)O)C(=O)O)c1
InChIInChI=1S/C33H42N2O7/c1-23-18-24(2)20-28(19-23)34-15-8-9-17-41-30(31(33(39)40)42-22-29(36)37)32(38)35-16-7-3-4-10-25-13-14-26-11-5-6-12-27(26)21-25/h5-6,11-14,18-21,30-31,34H,3-4,7-10,15-17,22H2,1-2H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyCYOIFIZRLKKDDC-UHFFFAOYSA-N
XLogP5.12
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.12
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)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582014
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
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-[5-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
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
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
(2R,3R)-4-[5-[4-(methoxymethoxy)-3,5-dimethylphenyl]pentylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67580551

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid (CID 67581358) is 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid is Cc1cc(C)cc(NCCCCOC(C(=O)NCCCCCc2ccc3ccccc3c2)C(OCC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
The InChIKey is CYOIFIZRLKKDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-23-18-24(2)20-28(19-23)34-15-8-9-17-41-30(31(33(39)40)42-22-29(36)37)32(38)35-16-7-3-4-10-25-13-14-26-11-5-6-12-27(26)21-25/h5-6,11-14,18-21,30-31,34H,3-4,7-10,15-17,22H2,1-2H3,(H,35,38)(H,36,37)(H,39,40).
What are the key properties of 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid has a molecular weight of 578.71 g/mol, XLogP of 5.12, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid is sourced from PubChem (CID 67581358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).