2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid

C33H41ClN2O7 — CID 67580607

IUPAC2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
SMILESCc1ccc(NCCCCOC(C(=O)NCCCCCCc2ccc3ccccc3c2)C(OCC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C33H41ClN2O7/c1-23-13-16-27(21-28(23)34)35-17-8-9-19-42-30(31(33(40)41)43-22-29(37)38)32(39)36-18-7-3-2-4-10-24-14-15-25-11-5-6-12-26(25)20-24/h5-6,11-16,20-21,30-31,35H,2-4,7-10,17-19,22H2,1H3,(H,36,39)(H,37,38)(H,40,41)
InChIKeyTTZGJBYACKRJSD-UHFFFAOYSA-N
MW613.15 g/mol
LogP5.85
Rot. Bonds20

About 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid

2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid (PubChem CID 67580607) has the molecular formula C33H41ClN2O7 and a molecular weight of 613.15 g/mol. Its IUPAC name is 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
PubChem CID67580607
Molecular FormulaC33H41ClN2O7
Molecular Weight613.15 g/mol
Exact Mass612.26
IUPAC Name2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
SMILESCc1ccc(NCCCCOC(C(=O)NCCCCCCc2ccc3ccccc3c2)C(OCC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C33H41ClN2O7/c1-23-13-16-27(21-28(23)34)35-17-8-9-19-42-30(31(33(40)41)43-22-29(37)38)32(39)36-18-7-3-2-4-10-24-14-15-25-11-5-6-12-26(25)20-24/h5-6,11-16,20-21,30-31,35H,2-4,7-10,17-19,22H2,1H3,(H,36,39)(H,37,38)(H,40,41)
InChIKeyTTZGJBYACKRJSD-UHFFFAOYSA-N
XLogP5.85
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.15
LogP ≤ 55.85
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-[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-[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)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387
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
(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
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid (CID 67580607) is 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid is Cc1ccc(NCCCCOC(C(=O)NCCCCCCc2ccc3ccccc3c2)C(OCC(=O)O)C(=O)O)cc1Cl.
What is the InChIKey of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid?
The InChIKey is TTZGJBYACKRJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN2O7/c1-23-13-16-27(21-28(23)34)35-17-8-9-19-42-30(31(33(40)41)43-22-29(37)38)32(39)36-18-7-3-2-4-10-24-14-15-25-11-5-6-12-26(25)20-24/h5-6,11-16,20-21,30-31,35H,2-4,7-10,17-19,22H2,1H3,(H,36,39)(H,37,38)(H,40,41).
What are the key properties of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid?
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid has a molecular weight of 613.15 g/mol, XLogP of 5.85, 20 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-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 67580607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).