(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

C40H55NO9 — CID 67580551

IUPAC(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
SMILESCOCOc1c(C)cc(CCCCCNC(=O)[C@H](OCCCCCc2ccc3ccccc3c2)[C@@H](OCC(=O)OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C40H55NO9/c1-28-23-31(24-29(2)35(28)49-27-46-6)16-9-7-13-21-41-38(43)36(37(39(44)45)48-26-34(42)50-40(3,4)5)47-22-14-8-10-15-30-19-20-32-17-11-12-18-33(32)25-30/h11-12,17-20,23-25,36-37H,7-10,13-16,21-22,26-27H2,1-6H3,(H,41,43)(H,44,45)/t36-,37-/m1/s1
InChIKeyFXPAFYUBBXNBJM-FZNHDDJXSA-N
MW693.88 g/mol
LogP6.88
Rot. Bonds22

About (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

(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 (PubChem CID 67580551) has the molecular formula C40H55NO9 and a molecular weight of 693.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67580551
Molecular FormulaC40H55NO9
Molecular Weight693.88 g/mol
Exact Mass693.39
IUPAC Name(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
SMILESCOCOc1c(C)cc(CCCCCNC(=O)[C@H](OCCCCCc2ccc3ccccc3c2)[C@@H](OCC(=O)OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C40H55NO9/c1-28-23-31(24-29(2)35(28)49-27-46-6)16-9-7-13-21-41-38(43)36(37(39(44)45)48-26-34(42)50-40(3,4)5)47-22-14-8-10-15-30-19-20-32-17-11-12-18-33(32)25-30/h11-12,17-20,23-25,36-37H,7-10,13-16,21-22,26-27H2,1-6H3,(H,41,43)(H,44,45)/t36-,37-/m1/s1
InChIKeyFXPAFYUBBXNBJM-FZNHDDJXSA-N
XLogP6.88
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
CID 67580830
2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582014
2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581358
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
CID 67580841
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)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580698
(2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid
CID 57233375
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-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate
CID 54455531
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOc1c(C)cc(CCCCCNC(=O)[C@H](OCCCCCc2ccc3ccccc3c2)[C@@H](OCC(=O)OC(C)(C)C)C(=O)O)cc1C.
What is the InChIKey of (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?
The InChIKey is FXPAFYUBBXNBJM-FZNHDDJXSA-N. The full InChI is InChI=1S/C40H55NO9/c1-28-23-31(24-29(2)35(28)49-27-46-6)16-9-7-13-21-41-38(43)36(37(39(44)45)48-26-34(42)50-40(3,4)5)47-22-14-8-10-15-30-19-20-32-17-11-12-18-33(32)25-30/h11-12,17-20,23-25,36-37H,7-10,13-16,21-22,26-27H2,1-6H3,(H,41,43)(H,44,45)/t36-,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 693.88 g/mol, XLogP of 6.88, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67580551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).