ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate

C26H31NO5 — CID 93295697

IUPACethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@H]1C=C[C@@H](NC(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C26H31NO5/c1-6-32-26(29)24(22-15-20(30-4)10-12-23(22)31-5)18-8-9-19(14-18)27-25(28)21-11-7-16(2)13-17(21)3/h7-13,15,18-19,24H,6,14H2,1-5H3,(H,27,28)/t18-,19+,24-/m0/s1
InChIKeySPUWELVAWZVXDJ-GLDPYIMESA-N
MW437.54 g/mol
LogP4.34
Rot. Bonds8

About ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate

ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 93295697) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID93295697
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nameethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@H]1C=C[C@@H](NC(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C26H31NO5/c1-6-32-26(29)24(22-15-20(30-4)10-12-23(22)31-5)18-8-9-19(14-18)27-25(28)21-11-7-16(2)13-17(21)3/h7-13,15,18-19,24H,6,14H2,1-5H3,(H,27,28)/t18-,19+,24-/m0/s1
InChIKeySPUWELVAWZVXDJ-GLDPYIMESA-N
XLogP4.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4R)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761711
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93299853
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
CID 46115322
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 165341174
ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate
CID 92760584
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-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92767350
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 93295697) is ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate is CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@H]1C=C[C@@H](NC(=O)c2ccc(C)cc2C)C1.
What is the InChIKey of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is SPUWELVAWZVXDJ-GLDPYIMESA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-32-26(29)24(22-15-20(30-4)10-12-23(22)31-5)18-8-9-19(14-18)27-25(28)21-11-7-16(2)13-17(21)3/h7-13,15,18-19,24H,6,14H2,1-5H3,(H,27,28)/t18-,19+,24-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 437.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 93295697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).