ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate

C25H29NO3 — CID 93293947

IUPACethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@@H]1C=C[C@@H](NC(=O)c2cccc(C)c2)C1
InChIInChI=1S/C25H29NO3/c1-5-29-25(28)23(21-13-17(3)11-18(4)14-21)19-9-10-22(15-19)26-24(27)20-8-6-7-16(2)12-20/h6-14,19,22-23H,5,15H2,1-4H3,(H,26,27)/t19-,22-,23+/m1/s1
InChIKeyADCIKNKYIQAKTR-PTUXOGIPSA-N
MW391.51 g/mol
LogP4.63
Rot. Bonds6

About ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate

ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 93293947) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID93293947
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Nameethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@@H]1C=C[C@@H](NC(=O)c2cccc(C)c2)C1
InChIInChI=1S/C25H29NO3/c1-5-29-25(28)23(21-13-17(3)11-18(4)14-21)19-9-10-22(15-19)26-24(27)20-8-6-7-16(2)12-20/h6-14,19,22-23H,5,15H2,1-4H3,(H,26,27)/t19-,22-,23+/m1/s1
InChIKeyADCIKNKYIQAKTR-PTUXOGIPSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate 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

ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92760099
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92762035
ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate
CID 92760584
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
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-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295697
ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate
CID 156788640
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 93293947) is ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate is CCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@@H]1C=C[C@@H](NC(=O)c2cccc(C)c2)C1.
What is the InChIKey of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is ADCIKNKYIQAKTR-PTUXOGIPSA-N. The full InChI is InChI=1S/C25H29NO3/c1-5-29-25(28)23(21-13-17(3)11-18(4)14-21)19-9-10-22(15-19)26-24(27)20-8-6-7-16(2)12-20/h6-14,19,22-23H,5,15H2,1-4H3,(H,26,27)/t19-,22-,23+/m1/s1.
What are the key properties of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 391.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 93293947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).