(2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid

C27H34N2O5 — CID 91300066

IUPAC(2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(ON(C(=O)C3CCCC3)[C@H](C(=O)O)C(C)C)cc2)c1
InChIInChI=1S/C27H34N2O5/c1-17(2)25(27(32)33)29(26(31)21-7-5-6-8-21)34-23-11-9-20(10-12-23)16-24(30)28-22-14-18(3)13-19(4)15-22/h9-15,17,21,25H,5-8,16H2,1-4H3,(H,28,30)(H,32,33)/t25-/m0/s1
InChIKeySPRNDHJFRVRDKA-VWLOTQADSA-N
MW466.58 g/mol
LogP4.91
Rot. Bonds9

About (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid

(2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid (PubChem CID 91300066) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid
PubChem CID91300066
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(ON(C(=O)C3CCCC3)[C@H](C(=O)O)C(C)C)cc2)c1
InChIInChI=1S/C27H34N2O5/c1-17(2)25(27(32)33)29(26(31)21-7-5-6-8-21)34-23-11-9-20(10-12-23)16-24(30)28-22-14-18(3)13-19(4)15-22/h9-15,17,21,25H,5-8,16H2,1-4H3,(H,28,30)(H,32,33)/t25-/m0/s1
InChIKeySPRNDHJFRVRDKA-VWLOTQADSA-N
XLogP4.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid
CID 91473762
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-phenylacetic acid
CID 20783005
(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
CID 11048711
CID 6331796
CID 6331796
4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
CID 10619981
2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid
CID 22482942
N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]cyclopentanecarboxamide
CID 42859607
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 46046019
methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 11813566
(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid
CID 10907776
N-(3,5-dimethylphenyl)-2-(4-pyrrol-1-ylphenyl)acetamide
CID 3450934
N-(3,5-dimethylphenyl)-2-(4-propan-2-yloxyanilino)acetamide
CID 54822316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid (CID 91300066) is (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid is Cc1cc(C)cc(NC(=O)Cc2ccc(ON(C(=O)C3CCCC3)[C@H](C(=O)O)C(C)C)cc2)c1.
What is the InChIKey of (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid?
The InChIKey is SPRNDHJFRVRDKA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-17(2)25(27(32)33)29(26(31)21-7-5-6-8-21)34-23-11-9-20(10-12-23)16-24(30)28-22-14-18(3)13-19(4)15-22/h9-15,17,21,25H,5-8,16H2,1-4H3,(H,28,30)(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid?
(2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid has a molecular weight of 466.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid is sourced from PubChem (CID 91300066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).