ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate

C28H35NO4 — CID 92761316

IUPACethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCCCCc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@@H](C(=O)OCC)c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C28H35NO4/c1-4-6-7-9-20-12-14-21(15-13-20)27(30)29-24-17-16-23(18-24)26(28(31)33-5-2)22-10-8-11-25(19-22)32-3/h8,10-17,19,23-24,26H,4-7,9,18H2,1-3H3,(H,29,30)/t23-,24+,26-/m0/s1
InChIKeyOEEMFGIAEYPUOQ-GSLIJJQTSA-N
MW449.59 g/mol
LogP5.45
Rot. Bonds11

About ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate

ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 92761316) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID92761316
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Nameethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCCCCc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@@H](C(=O)OCC)c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C28H35NO4/c1-4-6-7-9-20-12-14-21(15-13-20)27(30)29-24-17-16-23(18-24)26(28(31)33-5-2)22-10-8-11-25(19-22)32-3/h8,10-17,19,23-24,26H,4-7,9,18H2,1-3H3,(H,29,30)/t23-,24+,26-/m0/s1
InChIKeyOEEMFGIAEYPUOQ-GSLIJJQTSA-N
XLogP5.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93299853
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92760099
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl 2-[4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 46082530
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92762035
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
CID 46115322
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4R)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761711

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 92761316) is ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate is CCCCCc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@@H](C(=O)OCC)c3cccc(OC)c3)C2)cc1.
What is the InChIKey of ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is OEEMFGIAEYPUOQ-GSLIJJQTSA-N. The full InChI is InChI=1S/C28H35NO4/c1-4-6-7-9-20-12-14-21(15-13-20)27(30)29-24-17-16-23(18-24)26(28(31)33-5-2)22-10-8-11-25(19-22)32-3/h8,10-17,19,23-24,26H,4-7,9,18H2,1-3H3,(H,29,30)/t23-,24+,26-/m0/s1.
What are the key properties of ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 449.59 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 92761316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).